4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide

C13H21N3S — CID 81275873

IUPAC4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
SMILESCCN(C)CCNc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H21N3S/c1-4-16(3)8-7-15-11-5-6-12(13(14)17)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H2,14,17)
InChIKeyQHHBZMDRQYOLEW-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.99
Rot. Bonds6

About 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide

4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide (PubChem CID 81275873) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
PubChem CID81275873
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
SMILESCCN(C)CCNc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H21N3S/c1-4-16(3)8-7-15-11-5-6-12(13(14)17)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H2,14,17)
InChIKeyQHHBZMDRQYOLEW-UHFFFAOYSA-N
XLogP1.99
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
5-[2-[ethyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 115488535
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 81276841

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide (CID 81275873) is 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide is CCN(C)CCNc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The InChIKey is QHHBZMDRQYOLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-4-16(3)8-7-15-11-5-6-12(13(14)17)10(2)9-11/h5-6,9,15H,4,7-8H2,1-3H3,(H2,14,17).
What are the key properties of 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide?
4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide has a molecular weight of 251.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81275873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).