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

C9H8N4OS2 — CID 10658473

IUPAC1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1ccccc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H8N4OS2/c14-7(10-6-4-2-1-3-5-6)11-8-12-13-9(15)16-8/h1-5H,(H,13,15)(H2,10,11,12,14)
InChIKeyFZQDTUCHCVJYHU-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.84
Rot. Bonds2

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

1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 10658473) has the molecular formula C9H8N4OS2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID10658473
Molecular FormulaC9H8N4OS2
Molecular Weight252.32 g/mol
Exact Mass252.01
IUPAC Name1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1ccccc1)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H8N4OS2/c14-7(10-6-4-2-1-3-5-6)11-8-12-13-9(15)16-8/h1-5H,(H,13,15)(H2,10,11,12,14)
InChIKeyFZQDTUCHCVJYHU-UHFFFAOYSA-N
XLogP2.84
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-oxo-3-phenylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 173251191
1-(5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)-3-phenylurea
CID 82194100
3-pyridin-4-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanamide
CID 82133864
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-3-(trifluoromethyl)benzamide
CID 3307748
1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 808856
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
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
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2818751
2-oxo-N-phenyl-3H-1,3,4-thiadiazole-5-carboxamide
CID 12025379
1-[(Z)-4-methylpentan-2-ylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 71716867
2-(phenylcarbamoylamino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226441

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 10658473) is 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(Nc1ccccc1)Nc1n[nH]c(=S)s1.
What is the InChIKey of 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is FZQDTUCHCVJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS2/c14-7(10-6-4-2-1-3-5-6)11-8-12-13-9(15)16-8/h1-5H,(H,13,15)(H2,10,11,12,14).
What are the key properties of 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 252.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 10658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).