1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea

C19H21ClN2O2S — CID 7941128

IUPAC1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(C(=S)NCc1ccco1)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H21ClN2O2S/c1-22(18(25)21-13-14-7-6-12-24-14)19(11-5-4-10-17(19)23)15-8-2-3-9-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/t19-/m0/s1
InChIKeyZOULVUWLHLJJBB-IBGZPJMESA-N
MW376.91 g/mol
LogP4.28
Rot. Bonds4

About 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea

1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea (PubChem CID 7941128) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea
PubChem CID7941128
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(C(=S)NCc1ccco1)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C19H21ClN2O2S/c1-22(18(25)21-13-14-7-6-12-24-14)19(11-5-4-10-17(19)23)15-8-2-3-9-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/t19-/m0/s1
InChIKeyZOULVUWLHLJJBB-IBGZPJMESA-N
XLogP4.28
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea 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

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylfuran-2-carboxamide
CID 2998461
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 23933608
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylpyrrolidine-2-carboxamide
CID 139320616
2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
CID 78821414
4-chloro-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 25378663
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17402160
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 146651315

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The IUPAC name of 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea (CID 7941128) is 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The canonical SMILES for 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea is CN(C(=S)NCc1ccco1)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The InChIKey is ZOULVUWLHLJJBB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-22(18(25)21-13-14-7-6-12-24-14)19(11-5-4-10-17(19)23)15-8-2-3-9-16(15)20/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,21,25)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea has a molecular weight of 376.91 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(furan-2-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 7941128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).