1-(benzenecarbonothioyl)-3-prop-2-enylurea

C11H12N2OS — CID 2215601

IUPAC1-(benzenecarbonothioyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(=S)c1ccccc1
InChIInChI=1S/C11H12N2OS/c1-2-8-12-11(14)13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,13,14,15)
InChIKeyBLPWOQWNBWWCKZ-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.85
Rot. Bonds3

About 1-(benzenecarbonothioyl)-3-prop-2-enylurea

1-(benzenecarbonothioyl)-3-prop-2-enylurea (PubChem CID 2215601) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(benzenecarbonothioyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(benzenecarbonothioyl)-3-prop-2-enylurea
PubChem CID2215601
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-(benzenecarbonothioyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(=S)c1ccccc1
InChIInChI=1S/C11H12N2OS/c1-2-8-12-11(14)13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,13,14,15)
InChIKeyBLPWOQWNBWWCKZ-UHFFFAOYSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioyl)-3-prop-2-enylurea?
The IUPAC name of 1-(benzenecarbonothioyl)-3-prop-2-enylurea (CID 2215601) is 1-(benzenecarbonothioyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(benzenecarbonothioyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(benzenecarbonothioyl)-3-prop-2-enylurea is C=CCNC(=O)NC(=S)c1ccccc1.
What is the InChIKey of 1-(benzenecarbonothioyl)-3-prop-2-enylurea?
The InChIKey is BLPWOQWNBWWCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-2-8-12-11(14)13-10(15)9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,13,14,15).
What are the key properties of 1-(benzenecarbonothioyl)-3-prop-2-enylurea?
1-(benzenecarbonothioyl)-3-prop-2-enylurea has a molecular weight of 220.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioyl)-3-prop-2-enylurea is sourced from PubChem (CID 2215601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).