4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide

C17H19ClN2S — CID 62980580

IUPAC4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C17H19ClN2S/c1-12(15-4-3-5-16(18)10-15)20(2)11-13-6-8-14(9-7-13)17(19)21/h3-10,12H,11H2,1-2H3,(H2,19,21)
InChIKeyAEWNUVFAUYHKRE-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.17
Rot. Bonds5

About 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide

4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 62980580) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
PubChem CID62980580
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C17H19ClN2S/c1-12(15-4-3-5-16(18)10-15)20(2)11-13-6-8-14(9-7-13)17(19)21/h3-10,12H,11H2,1-2H3,(H2,19,21)
InChIKeyAEWNUVFAUYHKRE-UHFFFAOYSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
1-N-[1-(3-chlorophenyl)ethyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452152
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
4-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455428
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 76979743
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide (CID 62980580) is 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide is CC(c1cccc(Cl)c1)N(C)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is AEWNUVFAUYHKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-12(15-4-3-5-16(18)10-15)20(2)11-13-6-8-14(9-7-13)17(19)21/h3-10,12H,11H2,1-2H3,(H2,19,21).
What are the key properties of 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide?
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62980580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).