2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide

C15H25N3S — CID 107108664

IUPAC2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
SMILESCCN(c1c(C)cccc1C(N)=S)C(C)CN(C)C
InChIInChI=1S/C15H25N3S/c1-6-18(12(3)10-17(4)5)14-11(2)8-7-9-13(14)15(16)19/h7-9,12H,6,10H2,1-5H3,(H2,16,19)
InChIKeyCBIUUESHRVZLCI-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.41
Rot. Bonds6

About 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide

2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide (PubChem CID 107108664) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
PubChem CID107108664
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide
SMILESCCN(c1c(C)cccc1C(N)=S)C(C)CN(C)C
InChIInChI=1S/C15H25N3S/c1-6-18(12(3)10-17(4)5)14-11(2)8-7-9-13(14)15(16)19/h7-9,12H,6,10H2,1-5H3,(H2,16,19)
InChIKeyCBIUUESHRVZLCI-UHFFFAOYSA-N
XLogP2.41
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
6-[1-(dimethylamino)propan-2-yl-ethylamino]pyridine-2-carbothioamide
CID 103189001
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115742
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
ethyl 2-(2-carbamothioyl-N-ethyl-6-methylanilino)acetate
CID 107108088
2-[1-(dimethylamino)propan-2-yl-ethylamino]pyrimidine-4-carbothioamide
CID 107548219
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide (CID 107108664) is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide is CCN(c1c(C)cccc1C(N)=S)C(C)CN(C)C.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide?
The InChIKey is CBIUUESHRVZLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-6-18(12(3)10-17(4)5)14-11(2)8-7-9-13(14)15(16)19/h7-9,12H,6,10H2,1-5H3,(H2,16,19).
What are the key properties of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide?
2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide has a molecular weight of 279.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).