1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C17H16F3N3OS2 — CID 2209458

IUPAC1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(CSCc1ccccc1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3OS2/c18-17(19,20)13-8-4-5-9-14(13)21-16(25)23-22-15(24)11-26-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,24)(H2,21,23,25)
InChIKeyJQQMBPMSCRUJHY-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.96
Rot. Bonds5

About 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2209458) has the molecular formula C17H16F3N3OS2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2209458
Molecular FormulaC17H16F3N3OS2
Molecular Weight399.46 g/mol
Exact Mass399.07
IUPAC Name1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(CSCc1ccccc1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3N3OS2/c18-17(19,20)13-8-4-5-9-14(13)21-16(25)23-22-15(24)11-26-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,24)(H2,21,23,25)
InChIKeyJQQMBPMSCRUJHY-UHFFFAOYSA-N
XLogP3.96
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25104099
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9468599
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
2-[(2-benzylsulfanylacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24981104
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
2-[(2,3-difluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26635770
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 100501688

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2209458) is 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(CSCc1ccccc1)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JQQMBPMSCRUJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS2/c18-17(19,20)13-8-4-5-9-14(13)21-16(25)23-22-15(24)11-26-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 399.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2209458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).