N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide

C16H17NO3S — CID 86013134

IUPACN-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
SMILESCOc1cc(OC)c(OC)cc1NC(=S)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-18-13-10-15(20-3)14(19-2)9-12(13)17-16(21)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,21)
InChIKeySMFXXHBJTMXPER-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.50
Rot. Bonds5

About N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide

N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide (PubChem CID 86013134) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
PubChem CID86013134
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-(2,4,5-trimethoxyphenyl)benzenecarbothioamide
SMILESCOc1cc(OC)c(OC)cc1NC(=S)c1ccccc1
InChIInChI=1S/C16H17NO3S/c1-18-13-10-15(20-3)14(19-2)9-12(13)17-16(21)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,21)
InChIKeySMFXXHBJTMXPER-UHFFFAOYSA-N
XLogP3.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
CID 10718059
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268
2,4,5-trimethoxy-N-phenylaniline
CID 151522704
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
N-(2-propan-2-yloxyphenyl)benzenecarbothioamide
CID 101432732
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
CID 8660288
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide?
The IUPAC name of N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide (CID 86013134) is N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide.
What is the SMILES notation for N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide?
The canonical SMILES for N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide is COc1cc(OC)c(OC)cc1NC(=S)c1ccccc1.
What is the InChIKey of N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide?
The InChIKey is SMFXXHBJTMXPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-18-13-10-15(20-3)14(19-2)9-12(13)17-16(21)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,17,21).
What are the key properties of N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide?
N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide has a molecular weight of 303.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trimethoxyphenyl)benzenecarbothioamide is sourced from PubChem (CID 86013134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).