4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide

C17H19ClN2S — CID 62947608

IUPAC4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
SMILESCC(C)N(Cc1ccccc1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C17H19ClN2S/c1-12(2)20(11-13-6-4-3-5-7-13)14-8-9-15(17(19)21)16(18)10-14/h3-10,12H,11H2,1-2H3,(H2,19,21)
InChIKeyKOBYVMFGAOPORZ-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.39
Rot. Bonds5

About 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide

4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide (PubChem CID 62947608) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
PubChem CID62947608
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
SMILESCC(C)N(Cc1ccccc1)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C17H19ClN2S/c1-12(2)20(11-13-6-4-3-5-7-13)14-8-9-15(17(19)21)16(18)10-14/h3-10,12H,11H2,1-2H3,(H2,19,21)
InChIKeyKOBYVMFGAOPORZ-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
4-(1-aminoethyl)-N-benzyl-N-propan-2-ylaniline
CID 43188769
2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
[3-[(4-chloro-3-methyl-N-propan-2-ylanilino)methyl]phenyl]methanol
CID 118349192
1-N-benzyl-3-chloro-1-N-propan-2-ylbenzene-1,2-diamine
CID 104833916
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 62947689
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide (CID 62947608) is 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide is CC(C)N(Cc1ccccc1)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide?
The InChIKey is KOBYVMFGAOPORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-12(2)20(11-13-6-4-3-5-7-13)14-8-9-15(17(19)21)16(18)10-14/h3-10,12H,11H2,1-2H3,(H2,19,21).
What are the key properties of 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide?
4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 62947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).