2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide

C12H17ClN2S — CID 101069905

IUPAC2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide
SMILESCN(C)CCNC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-15(2)8-7-14-12(16)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyUWBSECGMDJICTP-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.36
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide

2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide (PubChem CID 101069905) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide
PubChem CID101069905
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide
SMILESCN(C)CCNC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2S/c1-15(2)8-7-14-12(16)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyUWBSECGMDJICTP-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.36
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

2-N-[2-(4-chlorophenyl)ethyl]-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133673
2-(4-chlorophenyl)-N-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]acetamide
CID 113039920
1-[2-(4-chlorophenyl)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108891914
2-[2-(4-chlorophenyl)ethyl-methylsulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 113152553
2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]ethylcarbamic acid
CID 126720812
3-[2-(4-chlorophenyl)-1-sulfonylethyl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 88708993
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823
2-(4-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 67968231
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 50980610
2-(4-chlorophenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]ethanethioamide
CID 11855579
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide (CID 101069905) is 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide is CN(C)CCNC(=S)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide?
The InChIKey is UWBSECGMDJICTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-15(2)8-7-14-12(16)9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide?
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide has a molecular weight of 256.80 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethanethioamide is sourced from PubChem (CID 101069905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).