4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide

C16H21ClN2S — CID 102666271

IUPAC4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CC2CC2)CC2CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2S/c17-15-7-13(16(18)20)5-6-14(15)10-19(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2,(H2,18,20)
InChIKeyZYUWWOKTGMITID-UHFFFAOYSA-N
MW308.88 g/mol
LogP3.60
Rot. Bonds7

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

4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide (PubChem CID 102666271) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
PubChem CID102666271
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CC2CC2)CC2CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2S/c17-15-7-13(16(18)20)5-6-14(15)10-19(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2,(H2,18,20)
InChIKeyZYUWWOKTGMITID-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 53.60
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-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481954
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 102666326
3-chloro-4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 102666186
3-chloro-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666302
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
2-[(4-carbamothioyl-2-chlorophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 102666131
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide (CID 102666271) is 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide is NC(=S)c1ccc(CN(CC2CC2)CC2CC2)c(Cl)c1.
What is the InChIKey of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide?
The InChIKey is ZYUWWOKTGMITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c17-15-7-13(16(18)20)5-6-14(15)10-19(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10H2,(H2,18,20).
What are the key properties of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide?
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide has a molecular weight of 308.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 102666271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).