1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea

C12H26N4S — CID 113234145

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1CN(C)CCN1C
InChIInChI=1S/C12H26N4S/c1-10(2)7-13-12(17)14-8-11-9-15(3)5-6-16(11)4/h10-11H,5-9H2,1-4H3,(H2,13,14,17)
InChIKeyAGASVUNKBVLWCW-UHFFFAOYSA-N
MW258.43 g/mol
LogP0.35
Rot. Bonds4

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 113234145) has the molecular formula C12H26N4S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID113234145
Molecular FormulaC12H26N4S
Molecular Weight258.43 g/mol
Exact Mass258.19
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCC1CN(C)CCN1C
InChIInChI=1S/C12H26N4S/c1-10(2)7-13-12(17)14-8-11-9-15(3)5-6-16(11)4/h10-11H,5-9H2,1-4H3,(H2,13,14,17)
InChIKeyAGASVUNKBVLWCW-UHFFFAOYSA-N
XLogP0.35
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 50.35
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

N-butan-2-yl-4-methylpiperazine-1-carbothioamide
CID 3192018
6-Isopropylaminopiperazino-2-carbothioamide
CID 3035805
1-Piperazinecarbothioamide, 4-ethyl-N-(2-methylpropyl)-
CID 859015
4-methyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 859056
N-butyl-4-ethylpiperazine-1-carbothioamide
CID 3191986
1-Piperazinecarbothioamide, 4-ethyl-N-propyl-
CID 3191988
4-methyl-N-propylpiperazine-1-carbothioamide
CID 3192029
N-butyl-4-methylpiperazine-1-carbothioamide
CID 3192030
N1,N4-Dibutyl-1,4-piperazinedicarbothioamide
CID 7942508
1,3,5-Triazine-2(1H)-thione, tetrahydro-4,6-bis(1-methylethyl)-
CID 16763106
1-(Propan-2-yl)tetrahydropyrimidine-2(1H)-thione
CID 12410418
1-Propan-2-yl-3-[3-[4-[3-(propan-2-ylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
CID 102045401

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea (CID 113234145) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is AGASVUNKBVLWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4S/c1-10(2)7-13-12(17)14-8-11-9-15(3)5-6-16(11)4/h10-11H,5-9H2,1-4H3,(H2,13,14,17).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 258.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 113234145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).