3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide

C16H17ClN2OS — CID 102666205

IUPAC3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
SMILESCOc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(13-5-7-14(20-2)8-6-13)10-12-4-3-11(16(18)21)9-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyACXJXODIUPANJQ-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.62
Rot. Bonds5

About 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide

3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide (PubChem CID 102666205) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
PubChem CID102666205
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
SMILESCOc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(13-5-7-14(20-2)8-6-13)10-12-4-3-11(16(18)21)9-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyACXJXODIUPANJQ-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-(3-methoxy-N-methylanilino)benzenecarbothioamide
CID 63088155

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide (CID 102666205) is 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide is COc1ccc(N(C)Cc2ccc(C(N)=S)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide?
The InChIKey is ACXJXODIUPANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(13-5-7-14(20-2)8-6-13)10-12-4-3-11(16(18)21)9-15(12)17/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide?
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).