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

C18H20ClN3OS2 — CID 17373118

IUPAC1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H20ClN3OS2/c1-12-6-3-4-7-14(12)10-25-11-17(23)21-22-18(24)20-16-9-5-8-15(19)13(16)2/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyZSWCFTCTETUCCC-UHFFFAOYSA-N
MW393.97 g/mol
LogP4.21
Rot. Bonds5

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

1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 17373118) has the molecular formula C18H20ClN3OS2 and a molecular weight of 393.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID17373118
Molecular FormulaC18H20ClN3OS2
Molecular Weight393.97 g/mol
Exact Mass393.07
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESCc1ccccc1CSCC(=O)NNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H20ClN3OS2/c1-12-6-3-4-7-14(12)10-25-11-17(23)21-22-18(24)20-16-9-5-8-15(19)13(16)2/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyZSWCFTCTETUCCC-UHFFFAOYSA-N
XLogP4.21
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.97
LogP ≤ 54.21
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-(2,3-dichlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373036
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
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-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53279072
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
N-(3-chloro-2-methylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9403978
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(2-ethoxyphenyl)thiourea
CID 17373186

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea (CID 17373118) is 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is Cc1ccccc1CSCC(=O)NNC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is ZSWCFTCTETUCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS2/c1-12-6-3-4-7-14(12)10-25-11-17(23)21-22-18(24)20-16-9-5-8-15(19)13(16)2/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 393.97 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 17373118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).