3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide

C15H20N4S — CID 62967905

IUPAC3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCCn1ccnc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H20N4S/c1-18(7-3-8-19-9-6-17-12-19)11-13-4-2-5-14(10-13)15(16)20/h2,4-6,9-10,12H,3,7-8,11H2,1H3,(H2,16,20)
InChIKeyUTRTVWFNJXCLQN-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.04
Rot. Bonds7

About 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide

3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 62967905) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID62967905
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(CCCn1ccnc1)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H20N4S/c1-18(7-3-8-19-9-6-17-12-19)11-13-4-2-5-14(10-13)15(16)20/h2,4-6,9-10,12H,3,7-8,11H2,1H3,(H2,16,20)
InChIKeyUTRTVWFNJXCLQN-UHFFFAOYSA-N
XLogP2.04
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
N'-hydroxy-3-[3-imidazol-1-ylpropyl(methyl)amino]benzenecarboximidamide
CID 76979516
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
2-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 126755730
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
N'-(3-imidazol-1-ylpropyl)-N'-methylpentane-1,5-diamine
CID 107207249
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600

Frequently Asked Questions

What is the IUPAC name of 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide (CID 62967905) is 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide is CN(CCCn1ccnc1)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is UTRTVWFNJXCLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-18(7-3-8-19-9-6-17-12-19)11-13-4-2-5-14(10-13)15(16)20/h2,4-6,9-10,12H,3,7-8,11H2,1H3,(H2,16,20).
What are the key properties of 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide?
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 288.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62967905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).