1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C16H21ClFN3OS — CID 11936447

IUPAC1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10-,14+/m1/s1
InChIKeyDJAJSHOIDLSVAS-RULNRJAQSA-N
MW357.88 g/mol
LogP3.41
Rot. Bonds2

About 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11936447) has the molecular formula C16H21ClFN3OS and a molecular weight of 357.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11936447
Molecular FormulaC16H21ClFN3OS
Molecular Weight357.88 g/mol
Exact Mass357.11
IUPAC Name1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10-,14+/m1/s1
InChIKeyDJAJSHOIDLSVAS-RULNRJAQSA-N
XLogP3.41
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.41
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

1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11936447) is 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is DJAJSHOIDLSVAS-RULNRJAQSA-N. The full InChI is InChI=1S/C16H21ClFN3OS/c1-9-4-3-5-14(10(9)2)19-16(23)21-20-15(22)12-8-11(17)6-7-13(12)18/h6-10,14H,3-5H2,1-2H3,(H,20,22)(H2,19,21,23)/t9-,10-,14+/m1/s1.
What are the key properties of 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 357.88 g/mol, XLogP of 3.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11936447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).