4-(3-methylbutyl)benzenecarbothioamide

C12H17NS — CID 54180447

IUPAC4-(3-methylbutyl)benzenecarbothioamide
SMILESCC(C)CCc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H17NS/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H2,13,14)
InChIKeyPBKDPVSPYJKVKO-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.91
Rot. Bonds4

About 4-(3-methylbutyl)benzenecarbothioamide

4-(3-methylbutyl)benzenecarbothioamide (PubChem CID 54180447) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-(3-methylbutyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methylbutyl)benzenecarbothioamide
PubChem CID54180447
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-(3-methylbutyl)benzenecarbothioamide
SMILESCC(C)CCc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H17NS/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H2,13,14)
InChIKeyPBKDPVSPYJKVKO-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
4-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429258
4-(4-methylpentylsulfamoylmethyl)benzenecarbothioamide
CID 63004382
4-carbamothioyl-N,N-bis(2-methylpropyl)benzamide
CID 61378658
4-carbamothioyl-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62336591
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
1-(3,3-dimethylbut-1-en-2-yl)-4-[[4-(3-methylbutyl)phenyl]methyl]benzene
CID 163571858
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)benzenecarbothioamide?
The IUPAC name of 4-(3-methylbutyl)benzenecarbothioamide (CID 54180447) is 4-(3-methylbutyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-methylbutyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-methylbutyl)benzenecarbothioamide is CC(C)CCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-methylbutyl)benzenecarbothioamide?
The InChIKey is PBKDPVSPYJKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,3-4H2,1-2H3,(H2,13,14).
What are the key properties of 4-(3-methylbutyl)benzenecarbothioamide?
4-(3-methylbutyl)benzenecarbothioamide has a molecular weight of 207.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)benzenecarbothioamide is sourced from PubChem (CID 54180447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).