1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea

C21H22ClN3OS — CID 3391995

IUPAC1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C21H22ClN3OS/c1-21(2)12-16(11-17(26)13-21)23-18-9-8-14(22)10-19(18)25-20(27)24-15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H2,24,25,27)
InChIKeyBQKFHLJENHKKOX-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.83
Rot. Bonds4

About 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea

1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea (PubChem CID 3391995) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
PubChem CID3391995
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC(=S)Nc2ccccc2)C1
InChIInChI=1S/C21H22ClN3OS/c1-21(2)12-16(11-17(26)13-21)23-18-9-8-14(22)10-19(18)25-20(27)24-15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H2,24,25,27)
InChIKeyBQKFHLJENHKKOX-UHFFFAOYSA-N
XLogP5.83
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile
CID 168544047
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-[4-chloro-2-(2-fluorobenzoyl)phenyl]-3-phenylthiourea
CID 4120115
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 10122211
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
CID 54712594
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea (CID 3391995) is 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea is CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea?
The InChIKey is BQKFHLJENHKKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-21(2)12-16(11-17(26)13-21)23-18-9-8-14(22)10-19(18)25-20(27)24-15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea?
1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea has a molecular weight of 399.95 g/mol, XLogP of 5.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]-3-phenylthiourea is sourced from PubChem (CID 3391995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).