4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide

C16H17NO3S2 — CID 845853

IUPAC4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide
SMILESCOc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO3S2/c1-12-3-9-15(10-4-12)22(18,19)11-17-16(21)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H,17,21)
InChIKeyYBADJOHPHLOMIL-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.70
Rot. Bonds5

About 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide

4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 845853) has the molecular formula C16H17NO3S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide
PubChem CID845853
Molecular FormulaC16H17NO3S2
Molecular Weight335.45 g/mol
Exact Mass335.06
IUPAC Name4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide
SMILESCOc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO3S2/c1-12-3-9-15(10-4-12)22(18,19)11-17-16(21)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H,17,21)
InChIKeyYBADJOHPHLOMIL-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide (CID 845853) is 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide is COc1ccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is YBADJOHPHLOMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S2/c1-12-3-9-15(10-4-12)22(18,19)11-17-16(21)13-5-7-14(20-2)8-6-13/h3-10H,11H2,1-2H3,(H,17,21).
What are the key properties of 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide?
4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 335.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(4-methylphenyl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 845853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).