1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea

C13H14N4S — CID 19704124

IUPAC1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea
SMILESS=C(Nc1ncc[nH]1)NC1CC1c1ccccc1
InChIInChI=1S/C13H14N4S/c18-13(17-12-14-6-7-15-12)16-11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H3,14,15,16,17,18)
InChIKeyHDHZCPNVVITZHU-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.25
Rot. Bonds3

About 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea

1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea (PubChem CID 19704124) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea
PubChem CID19704124
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea
SMILESS=C(Nc1ncc[nH]1)NC1CC1c1ccccc1
InChIInChI=1S/C13H14N4S/c18-13(17-12-14-6-7-15-12)16-11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H3,14,15,16,17,18)
InChIKeyHDHZCPNVVITZHU-UHFFFAOYSA-N
XLogP2.25
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea?
The IUPAC name of 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea (CID 19704124) is 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea?
The canonical SMILES for 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea is S=C(Nc1ncc[nH]1)NC1CC1c1ccccc1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea?
The InChIKey is HDHZCPNVVITZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13(17-12-14-6-7-15-12)16-11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H3,14,15,16,17,18).
What are the key properties of 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea?
1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea has a molecular weight of 258.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-3-(2-phenylcyclopropyl)thiourea is sourced from PubChem (CID 19704124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).