N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride

C12H22ClN3S — CID 122182287

IUPACN,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=S)n1ccnc1.Cl
InChIInChI=1S/C12H21N3S.ClH/c1-10(2)7-15(8-11(3)4)12(16)14-6-5-13-9-14;/h5-6,9-11H,7-8H2,1-4H3;1H
InChIKeyNOTYOXJUWPJJFN-UHFFFAOYSA-N
MW275.85 g/mol
LogP3.05
Rot. Bonds4

About N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride

N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride (PubChem CID 122182287) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride
PubChem CID122182287
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC NameN,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride
SMILESCC(C)CN(CC(C)C)C(=S)n1ccnc1.Cl
InChIInChI=1S/C12H21N3S.ClH/c1-10(2)7-15(8-11(3)4)12(16)14-6-5-13-9-14;/h5-6,9-11H,7-8H2,1-4H3;1H
InChIKeyNOTYOXJUWPJJFN-UHFFFAOYSA-N
XLogP3.05
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride?
The IUPAC name of N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride (CID 122182287) is N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride.
What is the SMILES notation for N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride?
The canonical SMILES for N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride is CC(C)CN(CC(C)C)C(=S)n1ccnc1.Cl.
What is the InChIKey of N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride?
The InChIKey is NOTYOXJUWPJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S.ClH/c1-10(2)7-15(8-11(3)4)12(16)14-6-5-13-9-14;/h5-6,9-11H,7-8H2,1-4H3;1H.
What are the key properties of N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride?
N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride has a molecular weight of 275.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)imidazole-1-carbothioamide;hydrochloride is sourced from PubChem (CID 122182287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).