N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide

C13H19NS — CID 23333039

IUPACN,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
SMILESCC(C)Cc1cccc(C(=S)N(C)C)c1
InChIInChI=1S/C13H19NS/c1-10(2)8-11-6-5-7-12(9-11)13(15)14(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyKOUNYAFLJRDDLS-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.12
Rot. Bonds3

About N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide

N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide (PubChem CID 23333039) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
PubChem CID23333039
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide
SMILESCC(C)Cc1cccc(C(=S)N(C)C)c1
InChIInChI=1S/C13H19NS/c1-10(2)8-11-6-5-7-12(9-11)13(15)14(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyKOUNYAFLJRDDLS-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
3-(2-methylpropyl)benzamide
CID 23130390
ethane;N,N,3-trimethylbenzenecarbothioamide
CID 143449435
ethane;1-(1-methoxyethenyl)-3-(2-methylpropyl)benzene
CID 143245985
fluoro 3-(2-methylpropyl)benzoate
CID 176661814
(2,6-difluorophenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543370
(E)-1-[3-(2-methylpropyl)phenyl]but-2-en-1-one
CID 103453516
N,3-bis(2-methylpropyl)benzamide
CID 176945198
(2S)-2-[methyl-[3-(2-methylpropyl)benzoyl]amino]butanedioic acid
CID 90059112
[3-(2-methylpropyl)phenyl]-pyridin-4-ylmethanone
CID 116543089
1-[3-(2-methylpropyl)phenyl]-2-methylsulfonylethanone
CID 115812316
2,2,3,3-tetrafluoro-1-[3-(2-methylpropyl)phenyl]propan-1-one
CID 114032586

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide?
The IUPAC name of N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide (CID 23333039) is N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide.
What is the SMILES notation for N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide?
The canonical SMILES for N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide is CC(C)Cc1cccc(C(=S)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide?
The InChIKey is KOUNYAFLJRDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(2)8-11-6-5-7-12(9-11)13(15)14(3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide?
N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide has a molecular weight of 221.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-methylpropyl)benzenecarbothioamide is sourced from PubChem (CID 23333039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).