1-phenyl-3-(prop-2-enylcarbamothioylamino)urea

C11H14N4OS — CID 3329452

IUPAC1-phenyl-3-(prop-2-enylcarbamothioylamino)urea
SMILESC=CCNC(=S)NNC(=O)Nc1ccccc1
InChIInChI=1S/C11H14N4OS/c1-2-8-12-11(17)15-14-10(16)13-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,15,17)(H2,13,14,16)
InChIKeyCAINTKVGTOOAGF-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.37
Rot. Bonds3

About 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea

1-phenyl-3-(prop-2-enylcarbamothioylamino)urea (PubChem CID 3329452) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea.

Molecular Properties

Compound Name1-phenyl-3-(prop-2-enylcarbamothioylamino)urea
PubChem CID3329452
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-phenyl-3-(prop-2-enylcarbamothioylamino)urea
SMILESC=CCNC(=S)NNC(=O)Nc1ccccc1
InChIInChI=1S/C11H14N4OS/c1-2-8-12-11(17)15-14-10(16)13-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,15,17)(H2,13,14,16)
InChIKeyCAINTKVGTOOAGF-UHFFFAOYSA-N
XLogP1.37
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(prop-2-enylcarbamothioylamino)urea?
The IUPAC name of 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea (CID 3329452) is 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea.
What is the SMILES notation for 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea?
The canonical SMILES for 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea is C=CCNC(=S)NNC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea?
The InChIKey is CAINTKVGTOOAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-8-12-11(17)15-14-10(16)13-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,15,17)(H2,13,14,16).
What are the key properties of 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea?
1-phenyl-3-(prop-2-enylcarbamothioylamino)urea has a molecular weight of 250.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(prop-2-enylcarbamothioylamino)urea is sourced from PubChem (CID 3329452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).