3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide

C12H18N2S — CID 60930072

IUPAC3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(C)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2S/c1-4-7-14(3)11-6-5-10(12(13)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,15)
InChIKeyPRCRGGWYCYYWNK-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.48
Rot. Bonds4

About 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide

3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide (PubChem CID 60930072) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
PubChem CID60930072
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(C)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2S/c1-4-7-14(3)11-6-5-10(12(13)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,15)
InChIKeyPRCRGGWYCYYWNK-UHFFFAOYSA-N
XLogP2.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.48
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

4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 55008650
2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
CID 54948273
3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
2-methyl-6-[methyl(propyl)amino]pyridine-4-carbothioamide
CID 114767217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide (CID 60930072) is 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide is CCCN(C)c1ccc(C(N)=S)cc1C.
What is the InChIKey of 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide?
The InChIKey is PRCRGGWYCYYWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-7-14(3)11-6-5-10(12(13)15)8-9(11)2/h5-6,8H,4,7H2,1-3H3,(H2,13,15).
What are the key properties of 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide?
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide has a molecular weight of 222.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide is sourced from PubChem (CID 60930072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).