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

C17H18ClN3OS2 — CID 17373020

IUPAC1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3OS2/c1-12-4-2-3-5-13(12)10-24-11-16(22)20-21-17(23)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyQWVAHUNRPFUYST-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.90
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17373020) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17373020
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC Name1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3OS2/c1-12-4-2-3-5-13(12)10-24-11-16(22)20-21-17(23)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyQWVAHUNRPFUYST-UHFFFAOYSA-N
XLogP3.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.90
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'}

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Related Compounds

1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 17373026
1-[(4-chlorophenyl)methyl]-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373039
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-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17373020) is 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is QWVAHUNRPFUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c1-12-4-2-3-5-13(12)10-24-11-16(22)20-21-17(23)19-15-8-6-14(18)7-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 379.94 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17373020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).