1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

C16H17ClN2OS — CID 899216

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-14(17)7-4-8-15(11)19-16(21)18-10-12-5-3-6-13(9-12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyODVLANQXMWIALU-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.14
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 899216) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
PubChem CID899216
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
SMILESCOc1cccc(CNC(=S)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H17ClN2OS/c1-11-14(17)7-4-8-15(11)19-16(21)18-10-12-5-3-6-13(9-12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyODVLANQXMWIALU-UHFFFAOYSA-N
XLogP4.14
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea (CID 899216) is 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is COc1cccc(CNC(=S)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
The InChIKey is ODVLANQXMWIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-14(17)7-4-8-15(11)19-16(21)18-10-12-5-3-6-13(9-12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 899216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).