3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide

C15H23ClN2S — CID 102666185

IUPAC3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(N(C)Cc1ccc(C(N)=S)cc1Cl)C(C)(C)C
InChIInChI=1S/C15H23ClN2S/c1-10(15(2,3)4)18(5)9-12-7-6-11(14(17)19)8-13(12)16/h6-8,10H,9H2,1-5H3,(H2,17,19)
InChIKeyQDYFFEKBAIFDND-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.84
Rot. Bonds4

About 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 102666185) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID102666185
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(N(C)Cc1ccc(C(N)=S)cc1Cl)C(C)(C)C
InChIInChI=1S/C15H23ClN2S/c1-10(15(2,3)4)18(5)9-12-7-6-11(14(17)19)8-13(12)16/h6-8,10H,9H2,1-5H3,(H2,17,19)
InChIKeyQDYFFEKBAIFDND-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.84
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

4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
3-chloro-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 102666621
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62970876
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide (CID 102666185) is 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide is CC(N(C)Cc1ccc(C(N)=S)cc1Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is QDYFFEKBAIFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-10(15(2,3)4)18(5)9-12-7-6-11(14(17)19)8-13(12)16/h6-8,10H,9H2,1-5H3,(H2,17,19).
What are the key properties of 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 298.88 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).