2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide

C15H24N4S — CID 63898429

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CN(C)CCN2C)c1
InChIInChI=1S/C15H24N4S/c1-11-4-5-13(15(16)20)14(8-11)17-9-12-10-18(2)6-7-19(12)3/h4-5,8,12,17H,6-7,9-10H2,1-3H3,(H2,16,20)
InChIKeyNIMNZALTNQWUKV-UHFFFAOYSA-N
MW292.45 g/mol
LogP1.29
Rot. Bonds4

About 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide

2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide (PubChem CID 63898429) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
PubChem CID63898429
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CN(C)CCN2C)c1
InChIInChI=1S/C15H24N4S/c1-11-4-5-13(15(16)20)14(8-11)17-9-12-10-18(2)6-7-19(12)3/h4-5,8,12,17H,6-7,9-10H2,1-3H3,(H2,16,20)
InChIKeyNIMNZALTNQWUKV-UHFFFAOYSA-N
XLogP1.29
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071627
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylbenzamide
CID 63897503
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
CID 63898073
2-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-3-carboxamide
CID 63898975
2-(difluoromethyl)-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63896312
1-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590423
2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
CID 107540316
3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63897121
N-[(2,5-dimethylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63899121

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide (CID 63898429) is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(NCC2CN(C)CCN2C)c1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide?
The InChIKey is NIMNZALTNQWUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-11-4-5-13(15(16)20)14(8-11)17-9-12-10-18(2)6-7-19(12)3/h4-5,8,12,17H,6-7,9-10H2,1-3H3,(H2,16,20).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide?
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 63898429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).