1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea

C13H13F3N4OS2 — CID 144838611

IUPAC1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1SCc1cccs1
InChIInChI=1S/C13H13F3N4OS2/c14-13(15,16)9-4-1-5-10(20(18)12(21)19-17)11(9)23-7-8-3-2-6-22-8/h1-6H,7,17-18H2,(H,19,21)
InChIKeyHHYMXHNHUMBAMQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.32
Rot. Bonds4

About 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea

1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 144838611) has the molecular formula C13H13F3N4OS2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID144838611
Molecular FormulaC13H13F3N4OS2
Molecular Weight362.40 g/mol
Exact Mass362.05
IUPAC Name1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)(F)F)c1SCc1cccs1
InChIInChI=1S/C13H13F3N4OS2/c14-13(15,16)9-4-1-5-10(20(18)12(21)19-17)11(9)23-7-8-3-2-6-22-8/h1-6H,7,17-18H2,(H,19,21)
InChIKeyHHYMXHNHUMBAMQ-UHFFFAOYSA-N
XLogP3.32
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diamino-1-[3-cyclobutyl-2-(thiophen-2-ylmethylsulfanyl)phenyl]urea;methane
CID 144838377
1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
CID 144838866
1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]hydrazine
CID 144838813
1,3-diamino-1-methyl-3-[2-[(5-methyl-2-pyridinyl)methylsulfanyl]-3-(trifluoromethyl)phenyl]urea
CID 144839116
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
1-[2-benzylsulfanyl-3-(trifluoromethyl)phenyl]-1-methylhydrazine
CID 144838587
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258
2-thiophen-2-yl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 51090526
N-cyclopropyl-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)benzamide
CID 90496054
2-(thiophen-2-ylmethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 24533628
2-(thiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyrimidine
CID 13317022
4-bromo-N-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103924500

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea (CID 144838611) is 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea is NNC(=O)N(N)c1cccc(C(F)(F)F)c1SCc1cccs1.
What is the InChIKey of 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HHYMXHNHUMBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS2/c14-13(15,16)9-4-1-5-10(20(18)12(21)19-17)11(9)23-7-8-3-2-6-22-8/h1-6H,7,17-18H2,(H,19,21).
What are the key properties of 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea?
1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 362.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(thiophen-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 144838611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).