4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide

C13H20N2S — CID 60930184

IUPAC4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCCC(C)N(C)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H20N2S/c1-5-10(3)15(4)12-7-6-11(13(14)16)8-9(12)2/h6-8,10H,5H2,1-4H3,(H2,14,16)
InChIKeyQHLQFCRXFUAKRM-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.86
Rot. Bonds4

About 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide

4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 60930184) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
PubChem CID60930184
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCCC(C)N(C)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C13H20N2S/c1-5-10(3)15(4)12-7-6-11(13(14)16)8-9(12)2/h6-8,10H,5H2,1-4H3,(H2,14,16)
InChIKeyQHLQFCRXFUAKRM-UHFFFAOYSA-N
XLogP2.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.86
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-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 55008650
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
2-(4-carbamothioyl-N-ethyl-2-methylanilino)-N-methylacetamide
CID 54948273
N-butan-2-yl-4-(ethylaminomethyl)-N,2-dimethylaniline
CID 62121015
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (CID 60930184) is 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is CCC(C)N(C)c1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is QHLQFCRXFUAKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-10(3)15(4)12-7-6-11(13(14)16)8-9(12)2/h6-8,10H,5H2,1-4H3,(H2,14,16).
What are the key properties of 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 60930184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).