1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C10H9ClF3N3OS — CID 22752085

IUPAC1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N3OS/c1-5(18)16-17-9(19)15-8-4-6(10(12,13)14)2-3-7(8)11/h2-4H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyDWOIAHPFKCHEIF-UHFFFAOYSA-N
MW311.72 g/mol
LogP2.70
Rot. Bonds1

About 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 22752085) has the molecular formula C10H9ClF3N3OS and a molecular weight of 311.72 g/mol. Its IUPAC name is 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID22752085
Molecular FormulaC10H9ClF3N3OS
Molecular Weight311.72 g/mol
Exact Mass311.01
IUPAC Name1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCC(=O)NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N3OS/c1-5(18)16-17-9(19)15-8-4-6(10(12,13)14)2-3-7(8)11/h2-4H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyDWOIAHPFKCHEIF-UHFFFAOYSA-N
XLogP2.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
CID 2324821
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid
CID 123991145
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 22752085) is 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is CC(=O)NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DWOIAHPFKCHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3OS/c1-5(18)16-17-9(19)15-8-4-6(10(12,13)14)2-3-7(8)11/h2-4H,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 311.72 g/mol, XLogP of 2.70, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 22752085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).