3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

C35H45F3N6O5S2 — CID 160993478

IUPAC3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(=O)Nc1cc(-c2cccs2)ccc1N.CN(C)C(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C18H23N3O3S.C13H15N3OS.C2HF3O.C2H6/c1-18(2,3)24-17(23)20-13-9-8-12(15-7-6-10-25-15)11-14(13)19-16(22)21(4)5;1-16(2)13(17)15-11-8-9(5-6-10(11)14)12-4-3-7-18-12;3-2(4,5)1-6;1-2/h6-11H,1-5H3,(H,19,22)(H,20,23);3-8H,14H2,1-2H3,(H,15,17);1H;1-2H3/i;;;1D
InChIKeyTUXYVAOBPJPYPE-PBJKEDEQSA-N
MW751.92 g/mol
LogP9.72
Rot. Bonds5

About 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 160993478) has the molecular formula C35H45F3N6O5S2 and a molecular weight of 751.92 g/mol. Its IUPAC name is 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID160993478
Molecular FormulaC35H45F3N6O5S2
Molecular Weight751.92 g/mol
Exact Mass751.29
IUPAC Name3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C(=O)Nc1cc(-c2cccs2)ccc1N.CN(C)C(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C18H23N3O3S.C13H15N3OS.C2HF3O.C2H6/c1-18(2,3)24-17(23)20-13-9-8-12(15-7-6-10-25-15)11-14(13)19-16(22)21(4)5;1-16(2)13(17)15-11-8-9(5-6-10(11)14)12-4-3-7-18-12;3-2(4,5)1-6;1-2/h6-11H,1-5H3,(H,19,22)(H,20,23);3-8H,14H2,1-2H3,(H,15,17);1H;1-2H3/i;;;1D
InChIKeyTUXYVAOBPJPYPE-PBJKEDEQSA-N
XLogP9.72
TPSA146.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.92
LogP ≤ 59.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-[2-(ethoxycarbonylamino)-4-thiophen-2-ylphenyl]carbamate;ethyl carbonochloridate
CID 157328097
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
(E)-N-(2-amino-5-thiophen-2-ylphenyl)but-2-enamide
CID 59737518
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
N-(2-amino-5-thiophen-2-ylphenyl)-5-(2-methoxyethoxy)pyridine-2-carboxamide;tert-butyl N-[2-[[5-(2-methoxyethoxy)pyridine-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;5-(2-methoxyethoxy)pyridine-2-carboxylic acid;methyl 5-hydroxypyridine-2-carboxylate;methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 160944049
cyclopropylidenemethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 175831101
tert-butyl N-[2-[[6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 68694547
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 71465770

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 160993478) is 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is CN(C)C(=O)Nc1cc(-c2cccs2)ccc1N.CN(C)C(=O)Nc1cc(-c2cccs2)ccc1NC(=O)OC(C)(C)C.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is TUXYVAOBPJPYPE-PBJKEDEQSA-N. The full InChI is InChI=1S/C18H23N3O3S.C13H15N3OS.C2HF3O.C2H6/c1-18(2,3)24-17(23)20-13-9-8-12(15-7-6-10-25-15)11-14(13)19-16(22)21(4)5;1-16(2)13(17)15-11-8-9(5-6-10(11)14)12-4-3-7-18-12;3-2(4,5)1-6;1-2/h6-11H,1-5H3,(H,19,22)(H,20,23);3-8H,14H2,1-2H3,(H,15,17);1H;1-2H3/i;;;1D.
What are the key properties of 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 751.92 g/mol, XLogP of 9.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-thiophen-2-ylphenyl)-1,1-dimethylurea;tert-butyl N-[2-(dimethylcarbamoylamino)-4-thiophen-2-ylphenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160993478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).