1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea

C12H14N4S — CID 3001115

IUPAC1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccn[nH]1
InChIInChI=1S/C12H14N4S/c17-12(15-11-7-9-14-16-11)13-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,13,14,15,16,17)
InChIKeyFALZBFJJLJKVDL-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.94
Rot. Bonds4

About 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea

1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea (PubChem CID 3001115) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea
PubChem CID3001115
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccn[nH]1
InChIInChI=1S/C12H14N4S/c17-12(15-11-7-9-14-16-11)13-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,13,14,15,16,17)
InChIKeyFALZBFJJLJKVDL-UHFFFAOYSA-N
XLogP1.94
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.94
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-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea (CID 3001115) is 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea is S=C(NCCc1ccccc1)Nc1ccn[nH]1.
What is the InChIKey of 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea?
The InChIKey is FALZBFJJLJKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c17-12(15-11-7-9-14-16-11)13-8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H3,13,14,15,16,17).
What are the key properties of 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea?
1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea has a molecular weight of 246.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(1H-pyrazol-5-yl)thiourea is sourced from PubChem (CID 3001115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).