4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide

C16H25ClN2S — CID 102666086

IUPAC4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(C(N)=S)cc1Cl)CC(C)C
InChIInChI=1S/C16H25ClN2S/c1-11(2)8-19(9-12(3)4)10-14-6-5-13(16(18)20)7-15(14)17/h5-7,11-12H,8-10H2,1-4H3,(H2,18,20)
InChIKeyLBBDDXSCRJYIST-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.09
Rot. Bonds7

About 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide

4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide (PubChem CID 102666086) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
PubChem CID102666086
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
SMILESCC(C)CN(Cc1ccc(C(N)=S)cc1Cl)CC(C)C
InChIInChI=1S/C16H25ClN2S/c1-11(2)8-19(9-12(3)4)10-14-6-5-13(16(18)20)7-15(14)17/h5-7,11-12H,8-10H2,1-4H3,(H2,18,20)
InChIKeyLBBDDXSCRJYIST-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.09
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

3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
N'-[(2,4-dichlorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 55002707
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide (CID 102666086) is 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide is CC(C)CN(Cc1ccc(C(N)=S)cc1Cl)CC(C)C.
What is the InChIKey of 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The InChIKey is LBBDDXSCRJYIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-11(2)8-19(9-12(3)4)10-14-6-5-13(16(18)20)7-15(14)17/h5-7,11-12H,8-10H2,1-4H3,(H2,18,20).
What are the key properties of 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide?
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide has a molecular weight of 312.91 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 102666086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).