1-phenyl-3-(3-phenylpropanoylamino)thiourea

C16H17N3OS — CID 720868

IUPAC1-phenyl-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15(12-11-13-7-3-1-4-8-13)18-19-16(21)17-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H2,17,19,21)
InChIKeyNZPYNDOQXYPPQD-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.64
Rot. Bonds4

About 1-phenyl-3-(3-phenylpropanoylamino)thiourea

1-phenyl-3-(3-phenylpropanoylamino)thiourea (PubChem CID 720868) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-phenyl-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(3-phenylpropanoylamino)thiourea
PubChem CID720868
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-phenyl-3-(3-phenylpropanoylamino)thiourea
SMILESO=C(CCc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15(12-11-13-7-3-1-4-8-13)18-19-16(21)17-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H2,17,19,21)
InChIKeyNZPYNDOQXYPPQD-UHFFFAOYSA-N
XLogP2.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-phenyl-3-(3-phenylpropanoylamino)thiourea (CID 720868) is 1-phenyl-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-phenyl-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-phenyl-3-(3-phenylpropanoylamino)thiourea is O=C(CCc1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is NZPYNDOQXYPPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15(12-11-13-7-3-1-4-8-13)18-19-16(21)17-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-phenyl-3-(3-phenylpropanoylamino)thiourea?
1-phenyl-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 720868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).