N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

C17H25N3S — CID 66347680

IUPACN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cncn2C(C)C)c1
InChIInChI=1S/C17H25N3S/c1-4-8-18-10-15-6-5-7-17(9-15)21-12-16-11-19-13-20(16)14(2)3/h5-7,9,11,13-14,18H,4,8,10,12H2,1-3H3
InChIKeyUVSCQINYGCXOOQ-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.26
Rot. Bonds8

About N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66347680) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66347680
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC NameN-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cncn2C(C)C)c1
InChIInChI=1S/C17H25N3S/c1-4-8-18-10-15-6-5-7-17(9-15)21-12-16-11-19-13-20(16)14(2)3/h5-7,9,11,13-14,18H,4,8,10,12H2,1-3H3
InChIKeyUVSCQINYGCXOOQ-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-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-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349215
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347081
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-[(1-ethylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347289
N-ethyl-1-[4-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]ethanamine
CID 66153276
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66347680) is N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2cncn2C(C)C)c1.
What is the InChIKey of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is UVSCQINYGCXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-4-8-18-10-15-6-5-7-17(9-15)21-12-16-11-19-13-20(16)14(2)3/h5-7,9,11,13-14,18H,4,8,10,12H2,1-3H3.
What are the key properties of N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).