1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea

C24H31N5O2S2 — CID 13147608

IUPAC1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H31N5O2S2/c25-23-28(21-9-5-2-6-10-21)17-18-29(23)33(30,31)22-13-11-19(12-14-22)15-16-26-24(32)27-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21,25H,2,5-6,9-10,15-18H2,(H2,26,27,32)/b25-23+
InChIKeyQMFLAGCRPBJSMK-WJTDDFOZSA-N
MW485.68 g/mol
LogP3.79
Rot. Bonds7

About 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea

1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea (PubChem CID 13147608) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea
PubChem CID13147608
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Name1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea
SMILES[H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C24H31N5O2S2/c25-23-28(21-9-5-2-6-10-21)17-18-29(23)33(30,31)22-13-11-19(12-14-22)15-16-26-24(32)27-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21,25H,2,5-6,9-10,15-18H2,(H2,26,27,32)/b25-23+
InChIKeyQMFLAGCRPBJSMK-WJTDDFOZSA-N
XLogP3.79
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea (CID 13147608) is 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea is [H]/N=C1\N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea?
The InChIKey is QMFLAGCRPBJSMK-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c25-23-28(21-9-5-2-6-10-21)17-18-29(23)33(30,31)22-13-11-19(12-14-22)15-16-26-24(32)27-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21,25H,2,5-6,9-10,15-18H2,(H2,26,27,32)/b25-23+.
What are the key properties of 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea?
1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea has a molecular weight of 485.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 13147608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).