O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate

C13H15N3OS — CID 10753897

IUPACO-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H15N3OS/c18-13(16-11-5-2-1-3-6-11)17-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,18)
InChIKeyUZOOYVANRPDRCA-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.76
Rot. Bonds5

About O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate

O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate (PubChem CID 10753897) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate
PubChem CID10753897
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameO-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H15N3OS/c18-13(16-11-5-2-1-3-6-11)17-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,18)
InChIKeyUZOOYVANRPDRCA-UHFFFAOYSA-N
XLogP2.76
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 13178307
4-(2-(Phenylamino)ethyl)-1H-imidazole
CID 46222042
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CID 10060425
(4-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10474353
(4-Fluoro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10611565
(4-Amino-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10731042
1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea
CID 10221184
1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea
CID 11777401
(4-Chloro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10062176
4-(Trifluoromethyl)phenylcarbamic acid 3-(1H-imidazol-4-yl)propyl ester
CID 10358195
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513
(3-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10642941

Frequently Asked Questions

What is the IUPAC name of O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate?
The IUPAC name of O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate (CID 10753897) is O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate?
The canonical SMILES for O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate is S=C(Nc1ccccc1)OCCCc1cnc[nH]1.
What is the InChIKey of O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate?
The InChIKey is UZOOYVANRPDRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c18-13(16-11-5-2-1-3-6-11)17-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,18).
What are the key properties of O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate?
O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate has a molecular weight of 261.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(1H-imidazol-5-yl)propyl] N-phenylcarbamothioate is sourced from PubChem (CID 10753897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).