1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea

C16H13ClF3N3O2S — CID 2732961

IUPAC1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESO=C(Cc1ccccc1Cl)NNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13ClF3N3O2S/c17-13-4-2-1-3-10(13)9-14(24)22-23-15(26)21-11-5-7-12(8-6-11)25-16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,26)
InChIKeyCHGFVZHSKPPEBG-UHFFFAOYSA-N
MW403.81 g/mol
LogP3.80
Rot. Bonds4

About 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 2732961) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID2732961
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC Name1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESO=C(Cc1ccccc1Cl)NNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13ClF3N3O2S/c17-13-4-2-1-3-10(13)9-14(24)22-23-15(26)21-11-5-7-12(8-6-11)25-16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,26)
InChIKeyCHGFVZHSKPPEBG-UHFFFAOYSA-N
XLogP3.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 2732961) is 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea is O=C(Cc1ccccc1Cl)NNC(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is CHGFVZHSKPPEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c17-13-4-2-1-3-10(13)9-14(24)22-23-15(26)21-11-5-7-12(8-6-11)25-16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 403.81 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 2732961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).