1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea

C21H14Cl3F3N4OS — CID 121237640

IUPAC1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea
SMILESCN(c1cc(C(F)(F)F)cc(Cl)n1)N(C(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3F3N4OS/c1-30(18-11-13(21(25,26)27)10-17(24)29-18)31(19(32)12-2-4-14(22)5-3-12)20(33)28-16-8-6-15(23)7-9-16/h2-11H,1H3,(H,28,33)
InChIKeyPYUFVAHKJNAUGU-UHFFFAOYSA-N
MW533.79 g/mol
LogP6.95
Rot. Bonds4

About 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea

1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea (PubChem CID 121237640) has the molecular formula C21H14Cl3F3N4OS and a molecular weight of 533.79 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea
PubChem CID121237640
Molecular FormulaC21H14Cl3F3N4OS
Molecular Weight533.79 g/mol
Exact Mass531.99
IUPAC Name1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea
SMILESCN(c1cc(C(F)(F)F)cc(Cl)n1)N(C(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3F3N4OS/c1-30(18-11-13(21(25,26)27)10-17(24)29-18)31(19(32)12-2-4-14(22)5-3-12)20(33)28-16-8-6-15(23)7-9-16/h2-11H,1H3,(H,28,33)
InChIKeyPYUFVAHKJNAUGU-UHFFFAOYSA-N
XLogP6.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628222
N-(4-chlorophenyl)-3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628225
6-chloro-N-[(Z)-(4-chlorophenyl)methylideneamino]-N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 97136435
N-(6-chloropyridazin-3-yl)-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 154861203
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 102716156
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40604160
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 2781465
(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
CID 71628229
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
3-acetyl-4-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 147118620
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
3-(4-chlorophenyl)-1-methyl-1-propan-2-ylthiourea
CID 8669365

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea?
The IUPAC name of 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea (CID 121237640) is 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea is CN(c1cc(C(F)(F)F)cc(Cl)n1)N(C(=O)c1ccc(Cl)cc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea?
The InChIKey is PYUFVAHKJNAUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3N4OS/c1-30(18-11-13(21(25,26)27)10-17(24)29-18)31(19(32)12-2-4-14(22)5-3-12)20(33)28-16-8-6-15(23)7-9-16/h2-11H,1H3,(H,28,33).
What are the key properties of 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea?
1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea has a molecular weight of 533.79 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]thiourea is sourced from PubChem (CID 121237640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).