1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea

C25H24N6OS — CID 44533694

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1
InChIInChI=1S/C25H24N6OS/c26-23(27)31-25-30-22(16-33-25)19-12-7-13-20(14-19)29-24(32)28-15-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,16,21H,15H2,(H2,28,29,32)(H4,26,27,30,31)
InChIKeyGMFMBDXVGSKDPL-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.67
Rot. Bonds7

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea (PubChem CID 44533694) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea
PubChem CID44533694
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1
InChIInChI=1S/C25H24N6OS/c26-23(27)31-25-30-22(16-33-25)19-12-7-13-20(14-19)29-24(32)28-15-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,16,21H,15H2,(H2,28,29,32)(H4,26,27,30,31)
InChIKeyGMFMBDXVGSKDPL-UHFFFAOYSA-N
XLogP4.67
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-N-(2-phenylethyl)-2-thiazolamine
CID 54339
N-Phenyl-N'-(4-phenyl-2-thiazolyl)urea
CID 832542
N-(naphthalen-1-yl)-4-phenylthiazol-2-amine
CID 4015979
1-[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]-3-phenylurea
CID 2810741
1-(2,4-Difluorophenyl)-3-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]urea
CID 2810744
N-(3,4-dimethylphenyl)-4-phenyl-1,3-thiazol-2-amine
CID 753967
4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
1-[4-[3-(Dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144366
1-[(3-Aminophenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405291
1-[[3-(Carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 89424114
N-[3-(2-Amino-4-thiazolyl)phenyl]acetamide
CID 2215374
N,4,5-triphenyl-1,3-thiazol-2-amine
CID 2247733

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea (CID 44533694) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea is NC(N)=Nc1nc(-c2cccc(NC(=O)NCC(c3ccccc3)c3ccccc3)c2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea?
The InChIKey is GMFMBDXVGSKDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c26-23(27)31-25-30-22(16-33-25)19-12-7-13-20(14-19)29-24(32)28-15-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,16,21H,15H2,(H2,28,29,32)(H4,26,27,30,31).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea has a molecular weight of 456.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea is sourced from PubChem (CID 44533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).