1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea

C21H28N2S2 — CID 100694071

IUPAC1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc(CSCCCNC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H28N2S2/c1-16(2)19-8-10-20(11-9-19)23-21(24)22-12-5-13-25-15-18-7-4-6-17(3)14-18/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyQKCWBKZWQIIJKN-UHFFFAOYSA-N
MW372.60 g/mol
LogP5.73
Rot. Bonds8

About 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea

1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100694071) has the molecular formula C21H28N2S2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100694071
Molecular FormulaC21H28N2S2
Molecular Weight372.60 g/mol
Exact Mass372.17
IUPAC Name1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc(CSCCCNC(=S)Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H28N2S2/c1-16(2)19-8-10-20(11-9-19)23-21(24)22-12-5-13-25-15-18-7-4-6-17(3)14-18/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyQKCWBKZWQIIJKN-UHFFFAOYSA-N
XLogP5.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea 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

methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea (CID 100694071) is 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea is Cc1cccc(CSCCCNC(=S)Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is QKCWBKZWQIIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S2/c1-16(2)19-8-10-20(11-9-19)23-21(24)22-12-5-13-25-15-18-7-4-6-17(3)14-18/h4,6-11,14,16H,5,12-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 372.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100694071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).