4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide

C16H27N3S — CID 81278583

IUPAC4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NCCN(C(C)C)C(C)C)ccc1C(N)=S
InChIInChI=1S/C16H27N3S/c1-11(2)19(12(3)4)9-8-18-14-6-7-15(16(17)20)13(5)10-14/h6-7,10-12,18H,8-9H2,1-5H3,(H2,17,20)
InChIKeyUFFWEXVGQDHJBU-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.16
Rot. Bonds7

About 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide

4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide (PubChem CID 81278583) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
PubChem CID81278583
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NCCN(C(C)C)C(C)C)ccc1C(N)=S
InChIInChI=1S/C16H27N3S/c1-11(2)19(12(3)4)9-8-18-14-6-7-15(16(17)20)13(5)10-14/h6-7,10-12,18H,8-9H2,1-5H3,(H2,17,20)
InChIKeyUFFWEXVGQDHJBU-UHFFFAOYSA-N
XLogP3.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[ethyl(methyl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81275873
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbenzenecarbothioamide
CID 81276192
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-methyl-4-[2-(1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 81276841
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide (CID 81278583) is 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide is Cc1cc(NCCN(C(C)C)C(C)C)ccc1C(N)=S.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide?
The InChIKey is UFFWEXVGQDHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-11(2)19(12(3)4)9-8-18-14-6-7-15(16(17)20)13(5)10-14/h6-7,10-12,18H,8-9H2,1-5H3,(H2,17,20).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide?
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide has a molecular weight of 293.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).