5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

C16H17ClN2OS — CID 62493688

IUPAC5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccccc1CN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-5-3-4-6-15(11)20-2)14-8-7-12(17)9-13(14)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyNSCDGSSRYHHEOB-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.62
Rot. Bonds5

About 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62493688) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62493688
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccccc1CN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-5-3-4-6-15(11)20-2)14-8-7-12(17)9-13(14)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyNSCDGSSRYHHEOB-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 63094373
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
2-[(2-aminophenyl)methyl-methylamino]-5-chlorobenzamide
CID 62494381
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
4-chloro-2-[(2-methoxy-N-methylanilino)methyl]phenol
CID 82978276
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (CID 62493688) is 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is COc1ccccc1CN(C)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is NSCDGSSRYHHEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(10-11-5-3-4-6-15(11)20-2)14-8-7-12(17)9-13(14)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]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 5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62493688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).