3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide

C15H15ClN2OS — CID 63088155

IUPAC3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1cccc(N(C)c2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C15H15ClN2OS/c1-18(11-4-3-5-12(9-11)19-2)14-7-6-10(15(17)20)8-13(14)16/h3-9H,1-2H3,(H2,17,20)
InChIKeyGSRBZBOSARKEOE-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.75
Rot. Bonds4

About 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide

3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide (PubChem CID 63088155) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
PubChem CID63088155
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
SMILESCOc1cccc(N(C)c2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C15H15ClN2OS/c1-18(11-4-3-5-12(9-11)19-2)14-7-6-10(15(17)20)8-13(14)16/h3-9H,1-2H3,(H2,17,20)
InChIKeyGSRBZBOSARKEOE-UHFFFAOYSA-N
XLogP3.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-(3-methoxy-N-methylanilino)phenyl]methanol
CID 81151607
2-fluoro-6-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 79519487
2-chloro-4-(ethylaminomethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 81143432
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
3-chloro-4-(N,3-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984280
3-(3-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 62003206
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 63567290
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
2-chloro-N'-hydroxy-4-(3-methoxy-N-methylanilino)benzenecarboximidamide
CID 76981432

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide (CID 63088155) is 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide is COc1cccc(N(C)c2ccc(C(N)=S)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide?
The InChIKey is GSRBZBOSARKEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-18(11-4-3-5-12(9-11)19-2)14-7-6-10(15(17)20)8-13(14)16/h3-9H,1-2H3,(H2,17,20).
What are the key properties of 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide?
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 63088155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).