N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine

C13H23N3S — CID 106577111

IUPACN-butyl-1-(thian-2-ylmethyl)imidazol-2-amine
SMILESCCCCNc1nccn1CC1CCCCS1
InChIInChI=1S/C13H23N3S/c1-2-3-7-14-13-15-8-9-16(13)11-12-6-4-5-10-17-12/h8-9,12H,2-7,10-11H2,1H3,(H,14,15)
InChIKeyKIFQQKQJGSWGBK-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.38
Rot. Bonds6

About N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine

N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine (PubChem CID 106577111) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine.

Molecular Properties

Compound NameN-butyl-1-(thian-2-ylmethyl)imidazol-2-amine
PubChem CID106577111
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-butyl-1-(thian-2-ylmethyl)imidazol-2-amine
SMILESCCCCNc1nccn1CC1CCCCS1
InChIInChI=1S/C13H23N3S/c1-2-3-7-14-13-15-8-9-16(13)11-12-6-4-5-10-17-12/h8-9,12H,2-7,10-11H2,1H3,(H,14,15)
InChIKeyKIFQQKQJGSWGBK-UHFFFAOYSA-N
XLogP3.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propyl-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576814
N-(2-methoxyethyl)-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576813
N-propan-2-yl-1-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576786
N-butyl-1-[(1-methylpiperidin-2-yl)methyl]imidazol-2-amine
CID 106565244
N-(1-methoxypropan-2-yl)-1-(thian-2-ylmethyl)imidazol-2-amine
CID 106577112
N-butyl-1-(oxolan-2-ylmethyl)imidazol-2-amine
CID 106560081
N-butyl-1-hexylimidazol-2-amine
CID 106573794
N-butyl-1-[2-(4-methylcyclohexyl)ethyl]imidazol-2-amine
CID 106574296
1-(3-ethoxypropyl)-N-(thiolan-2-ylmethyl)imidazol-2-amine
CID 106576791
N-butyl-1-cyclobutylimidazol-2-amine
CID 106571396
N-butyl-1-(2-methylcyclohexyl)imidazol-2-amine
CID 106558945
1-ethyl-N-octylimidazol-2-amine
CID 115568972

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine?
The IUPAC name of N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine (CID 106577111) is N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine.
What is the SMILES notation for N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine?
The canonical SMILES for N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine is CCCCNc1nccn1CC1CCCCS1.
What is the InChIKey of N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine?
The InChIKey is KIFQQKQJGSWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-2-3-7-14-13-15-8-9-16(13)11-12-6-4-5-10-17-12/h8-9,12H,2-7,10-11H2,1H3,(H,14,15).
What are the key properties of N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine?
N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(thian-2-ylmethyl)imidazol-2-amine is sourced from PubChem (CID 106577111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).