3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide

C16H29BrN4S — CID 57397909

IUPAC3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
SMILESBr.CC(C)(C)N/C(=N\C1CCCC1)SCCCc1cnc[nH]1
InChIInChI=1S/C16H28N4S.BrH/c1-16(2,3)20-15(19-13-7-4-5-8-13)21-10-6-9-14-11-17-12-18-14;/h11-13H,4-10H2,1-3H3,(H,17,18)(H,19,20);1H
InChIKeyZSMDSVQCIUEXOD-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.34
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide

3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide (PubChem CID 57397909) has the molecular formula C16H29BrN4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
PubChem CID57397909
Molecular FormulaC16H29BrN4S
Molecular Weight389.41 g/mol
Exact Mass388.13
IUPAC Name3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
SMILESBr.CC(C)(C)N/C(=N\C1CCCC1)SCCCc1cnc[nH]1
InChIInChI=1S/C16H28N4S.BrH/c1-16(2,3)20-15(19-13-7-4-5-8-13)21-10-6-9-14-11-17-12-18-14;/h11-13H,4-10H2,1-3H3,(H,17,18)(H,19,20);1H
InChIKeyZSMDSVQCIUEXOD-UHFFFAOYSA-N
XLogP4.34
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate
CID 56851608
3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
CID 10039338
3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10426315
3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
CID 11777650
N-tert-butyl-2-(1H-imidazol-5-yl)acetamide
CID 25128925
5-(2-methylsulfanylethyl)-1H-imidazole
CID 141211352
3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
CID 56851605
3-(1H-imidazol-5-yl)-N-methylpropan-1-amine
CID 19776442
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
CID 10085528
N'-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethylpropanimidamide
CID 65236768
(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
CID 46887043

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide (CID 57397909) is 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide is Br.CC(C)(C)N/C(=N\C1CCCC1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide?
The InChIKey is ZSMDSVQCIUEXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S.BrH/c1-16(2,3)20-15(19-13-7-4-5-8-13)21-10-6-9-14-11-17-12-18-14;/h11-13H,4-10H2,1-3H3,(H,17,18)(H,19,20);1H.
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide?
3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide has a molecular weight of 389.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 57397909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).