3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate

C14H24N4S — CID 10039338

IUPAC3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
SMILESN/C(=N/CC1CCCCC1)SCCCc1cnc[nH]1
InChIInChI=1S/C14H24N4S/c15-14(17-9-12-5-2-1-3-6-12)19-8-4-7-13-10-16-11-18-13/h10-12H,1-9H2,(H2,15,17)(H,16,18)
InChIKeyBNAPEFUAVJGJBX-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.97
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate (PubChem CID 10039338) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
PubChem CID10039338
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
SMILESN/C(=N/CC1CCCCC1)SCCCc1cnc[nH]1
InChIInChI=1S/C14H24N4S/c15-14(17-9-12-5-2-1-3-6-12)19-8-4-7-13-10-16-11-18-13/h10-12H,1-9H2,(H2,15,17)(H,16,18)
InChIKeyBNAPEFUAVJGJBX-UHFFFAOYSA-N
XLogP2.97
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.97
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'-(2-phenylethyl)carbamimidothioate
CID 10085528
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate
CID 56851608
3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
CID 57397909
4-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide;bis(2,2,2-trifluoroacetic acid)
CID 25149514
(3S)-3-cyclohexyl-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]butanamide
CID 46887043
3-cyclopentyl-N-[3-(1H-imidazol-5-yl)propyl]propanethioamide
CID 11777650
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
1-(cyclohexylmethyl)-4-[2-(1H-imidazol-5-yl)ethyl]triazole
CID 51354876
N'-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethylpropanimidamide
CID 65236768
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
1-(cyclopropylmethyl)-1-[3-(1H-imidazol-5-yl)propoxy]urea
CID 23219024

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate (CID 10039338) is 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate is N/C(=N/CC1CCCCC1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate?
The InChIKey is BNAPEFUAVJGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c15-14(17-9-12-5-2-1-3-6-12)19-8-4-7-13-10-16-11-18-13/h10-12H,1-9H2,(H2,15,17)(H,16,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate has a molecular weight of 280.44 g/mol, XLogP of 2.97, 6 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'-(cyclohexylmethyl)carbamimidothioate is sourced from PubChem (CID 10039338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).