1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea

C9H8N4S2 — CID 870537

IUPAC1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESS=C(Nc1ccccc1)Nc1nncs1
InChIInChI=1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKeyCSUHGRXUQXQHRB-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.35
Rot. Bonds2

About 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea

1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 870537) has the molecular formula C9H8N4S2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea
PubChem CID870537
Molecular FormulaC9H8N4S2
Molecular Weight236.33 g/mol
Exact Mass236.02
IUPAC Name1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESS=C(Nc1ccccc1)Nc1nncs1
InChIInChI=1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKeyCSUHGRXUQXQHRB-UHFFFAOYSA-N
XLogP2.35
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1,3,4-thiadiazol-2-amine
CID 767363
5-Anilino-1,2,3,4-thiatriazole
CID 83115
Urea, N-phenyl-N'-1,3,4-thiadiazol-2-yl-
CID 100304
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155539332
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
N-(4-fluorophenyl)-1,2,3,4-thiatriazol-5-amine
CID 718655
1-Phenyl-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660808
Thiourea, N-phenyl-N'-(5-propyl-1,3,4-thiadiazol-2-yl)-
CID 677173
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-phenylthiourea
CID 765635

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea (CID 870537) is 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea is S=C(Nc1ccccc1)Nc1nncs1.
What is the InChIKey of 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is CSUHGRXUQXQHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S2/c14-8(12-9-13-10-6-15-9)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14).
What are the key properties of 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 236.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 870537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).