1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea

C17H21ClF3N3S — CID 2426895

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea
SMILESC[C@@H]1CC(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)=CC(C)(C)C1
InChIInChI=1S/C17H21ClF3N3S/c1-10-6-12(9-16(2,3)8-10)23-24-15(25)22-14-7-11(17(19,20)21)4-5-13(14)18/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,22,24,25)/t10-/m1/s1
InChIKeyUKGSAADSFKRPHG-SNVBAGLBSA-N
MW391.89 g/mol
LogP5.49
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea (PubChem CID 2426895) has the molecular formula C17H21ClF3N3S and a molecular weight of 391.89 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea
PubChem CID2426895
Molecular FormulaC17H21ClF3N3S
Molecular Weight391.89 g/mol
Exact Mass391.11
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea
SMILESC[C@@H]1CC(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)=CC(C)(C)C1
InChIInChI=1S/C17H21ClF3N3S/c1-10-6-12(9-16(2,3)8-10)23-24-15(25)22-14-7-11(17(19,20)21)4-5-13(14)18/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,22,24,25)/t10-/m1/s1
InChIKeyUKGSAADSFKRPHG-SNVBAGLBSA-N
XLogP5.49
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.89
LogP ≤ 55.49
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-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 4841868
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea
CID 2438121
1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 40880217
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4504932
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea (CID 2426895) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea is C[C@@H]1CC(NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)=CC(C)(C)C1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea?
The InChIKey is UKGSAADSFKRPHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21ClF3N3S/c1-10-6-12(9-16(2,3)8-10)23-24-15(25)22-14-7-11(17(19,20)21)4-5-13(14)18/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,22,24,25)/t10-/m1/s1.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea has a molecular weight of 391.89 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea is sourced from PubChem (CID 2426895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).