1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

C18H20ClN3OS2 — CID 17373039

IUPAC1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3OS2/c1-13-4-2-3-5-15(13)11-25-12-17(23)21-22-18(24)20-10-14-6-8-16(19)9-7-14/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyXXDIIMJKGUZVJY-UHFFFAOYSA-N
MW393.97 g/mol
LogP3.58
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea

1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17373039) has the molecular formula C18H20ClN3OS2 and a molecular weight of 393.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17373039
Molecular FormulaC18H20ClN3OS2
Molecular Weight393.97 g/mol
Exact Mass393.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3OS2/c1-13-4-2-3-5-15(13)11-25-12-17(23)21-22-18(24)20-10-14-6-8-16(19)9-7-14/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyXXDIIMJKGUZVJY-UHFFFAOYSA-N
XLogP3.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.97
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]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

1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373118
1-(2,3-dichlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373036
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17372966
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2209397
1-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-methylphenyl)methyl]thiourea
CID 17373657
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112992693
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17373039) is 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is XXDIIMJKGUZVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS2/c1-13-4-2-3-5-15(13)11-25-12-17(23)21-22-18(24)20-10-14-6-8-16(19)9-7-14/h2-9H,10-12H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 393.97 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17373039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).