1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea

C14H9Cl2F3N4OS — CID 2745993

IUPAC1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl2F3N4OS/c15-8-1-3-9(4-2-8)21-13(25)23-22-12(24)11-10(16)5-7(6-20-11)14(17,18)19/h1-6H,(H,22,24)(H2,21,23,25)
InChIKeySXIDHMPECHERDI-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.04
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea

1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea (PubChem CID 2745993) has the molecular formula C14H9Cl2F3N4OS and a molecular weight of 409.22 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
PubChem CID2745993
Molecular FormulaC14H9Cl2F3N4OS
Molecular Weight409.22 g/mol
Exact Mass407.98
IUPAC Name1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl2F3N4OS/c15-8-1-3-9(4-2-8)21-13(25)23-22-12(24)11-10(16)5-7(6-20-11)14(17,18)19/h1-6H,(H,22,24)(H2,21,23,25)
InChIKeySXIDHMPECHERDI-UHFFFAOYSA-N
XLogP4.04
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.04
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'}

Analyze 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
CID 70677465
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
2-(4-chlorophenyl)-N-[(4-chlorophenyl)carbamoyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 3631017
1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea
CID 10451325
3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305750
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
N-[(6-amino-3-pyridinyl)methyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 166319423
1-[(2-bromo-4-fluorobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 9278661

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea (CID 2745993) is 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea?
The InChIKey is SXIDHMPECHERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4OS/c15-8-1-3-9(4-2-8)21-13(25)23-22-12(24)11-10(16)5-7(6-20-11)14(17,18)19/h1-6H,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea has a molecular weight of 409.22 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 2745993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).