1-pentan-2-ylimidazole-2-carbothioamide

C9H15N3S — CID 107887304

IUPAC1-pentan-2-ylimidazole-2-carbothioamide
SMILESCCCC(C)n1ccnc1C(N)=S
InChIInChI=1S/C9H15N3S/c1-3-4-7(2)12-6-5-11-9(12)8(10)13/h5-7H,3-4H2,1-2H3,(H2,10,13)
InChIKeyKVOVEHZFMFBNPK-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.88
Rot. Bonds4

About 1-pentan-2-ylimidazole-2-carbothioamide

1-pentan-2-ylimidazole-2-carbothioamide (PubChem CID 107887304) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-pentan-2-ylimidazole-2-carbothioamide.

Molecular Properties

Compound Name1-pentan-2-ylimidazole-2-carbothioamide
PubChem CID107887304
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1-pentan-2-ylimidazole-2-carbothioamide
SMILESCCCC(C)n1ccnc1C(N)=S
InChIInChI=1S/C9H15N3S/c1-3-4-7(2)12-6-5-11-9(12)8(10)13/h5-7H,3-4H2,1-2H3,(H2,10,13)
InChIKeyKVOVEHZFMFBNPK-UHFFFAOYSA-N
XLogP1.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentan-2-yl-2-propan-2-ylimidazole
CID 122705417
1-pentan-2-yl-N-propan-2-ylimidazol-2-amine
CID 106555812
N-(2-methylpropyl)-1-pentan-2-ylimidazol-2-amine
CID 106555846
1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide
CID 106730730
(1E,4E,6E)-1,7-bis(1-pentan-2-ylimidazol-2-yl)hepta-1,4,6-trien-3-one
CID 127039884
2-docosan-4-yl-1-pentadecan-2-ylimidazole
CID 69408577
2-docosan-4-yl-1-heptan-2-ylimidazole
CID 69407508
4-(2-ethylimidazol-1-yl)pentan-1-amine
CID 62442760
N-methyl-1-octan-2-ylimidazol-2-amine
CID 106564926
1-hexan-3-ylimidazol-2-amine
CID 106569829
2-hexan-3-yl-1-tridecan-2-ylimidazole
CID 69407860
1-heptadecan-2-yl-2-hexan-3-ylimidazole
CID 69408677

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-ylimidazole-2-carbothioamide?
The IUPAC name of 1-pentan-2-ylimidazole-2-carbothioamide (CID 107887304) is 1-pentan-2-ylimidazole-2-carbothioamide.
What is the SMILES notation for 1-pentan-2-ylimidazole-2-carbothioamide?
The canonical SMILES for 1-pentan-2-ylimidazole-2-carbothioamide is CCCC(C)n1ccnc1C(N)=S.
What is the InChIKey of 1-pentan-2-ylimidazole-2-carbothioamide?
The InChIKey is KVOVEHZFMFBNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-3-4-7(2)12-6-5-11-9(12)8(10)13/h5-7H,3-4H2,1-2H3,(H2,10,13).
What are the key properties of 1-pentan-2-ylimidazole-2-carbothioamide?
1-pentan-2-ylimidazole-2-carbothioamide has a molecular weight of 197.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-ylimidazole-2-carbothioamide is sourced from PubChem (CID 107887304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).