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

C15H24N2S — CID 55008650

IUPAC4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H24N2S/c1-10-9-12(14(16)18)7-8-13(10)17(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H2,16,18)
InChIKeyHCINHLJIZBGNDR-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.50
Rot. Bonds3

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

4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (PubChem CID 55008650) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
PubChem CID55008650
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H24N2S/c1-10-9-12(14(16)18)7-8-13(10)17(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H2,16,18)
InChIKeyHCINHLJIZBGNDR-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.50
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-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarbothioamide
CID 55009342
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzamide
CID 63356484
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 55009573
N-(3,3-dimethylbutan-2-yl)-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 63550642

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide (CID 55008650) is 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1N(C)C(C)C(C)(C)C.
What is the InChIKey of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
The InChIKey is HCINHLJIZBGNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-10-9-12(14(16)18)7-8-13(10)17(6)11(2)15(3,4)5/h7-9,11H,1-6H3,(H2,16,18).
What are the key properties of 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide?
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 55008650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).