1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C12H12N4O2S2 — CID 173251191

IUPAC1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=CC(Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C12H12N4O2S2/c17-7-9(6-8-4-2-1-3-5-8)13-10(18)14-11-15-16-12(19)20-11/h1-5,7,9H,6H2,(H,16,19)(H2,13,14,15,18)
InChIKeyGUAAPMXZCSSTSQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.13
Rot. Bonds5

About 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 173251191) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID173251191
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=CC(Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C12H12N4O2S2/c17-7-9(6-8-4-2-1-3-5-8)13-10(18)14-11-15-16-12(19)20-11/h1-5,7,9H,6H2,(H,16,19)(H2,13,14,15,18)
InChIKeyGUAAPMXZCSSTSQ-UHFFFAOYSA-N
XLogP2.13
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 22104386
1-[(2S)-1-oxo-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 11798547
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 154134398
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-phenylethylamino)sulfanylurea
CID 145175412
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
methyl (2S)-3-(2,3,4,5,6-pentafluorophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanoate
CID 10741174
N-[(2S)-1-oxo-3-phenylpropan-2-yl]-4-pyridin-2-ylbenzamide
CID 20666700
(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 90663081
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 173251191) is 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=CC(Cc1ccccc1)NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is GUAAPMXZCSSTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c17-7-9(6-8-4-2-1-3-5-8)13-10(18)14-11-15-16-12(19)20-11/h1-5,7,9H,6H2,(H,16,19)(H2,13,14,15,18).
What are the key properties of 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 308.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 173251191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).