(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid

C9H7N3OS2 — CID 135291997

IUPAC(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
SMILESO=C(S)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H7N3OS2/c13-9(14)11-8-10-7(12-15-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeyLWWUASMCWHSQNS-UHFFFAOYSA-N
MW237.31 g/mol
LogP2.67
Rot. Bonds2

About (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid

(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid (PubChem CID 135291997) has the molecular formula C9H7N3OS2 and a molecular weight of 237.31 g/mol. Its IUPAC name is (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
PubChem CID135291997
Molecular FormulaC9H7N3OS2
Molecular Weight237.31 g/mol
Exact Mass237.00
IUPAC Name(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
SMILESO=C(S)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H7N3OS2/c13-9(14)11-8-10-7(12-15-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14)
InChIKeyLWWUASMCWHSQNS-UHFFFAOYSA-N
XLogP2.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
2-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 4182320
N-(3-phenyl-1,2,4-thiadiazol-5-yl)cyclohexanecarboxamide
CID 10637031
N-(3-phenyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
CID 972595
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300
2-(1-hydroxycyclopentyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 111430681
ethyl N-[3-oxo-3-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]propyl]carbamate
CID 51091845
4-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076895
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-2H-benzotriazole-5-carboxamide
CID 47050295
1-phenyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carboxamide
CID 87010055
2-methyl-3-[methyl-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]amino]propanoic acid
CID 122076890
4-(cyclopropanecarbonylamino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 55819988

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid?
The IUPAC name of (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid (CID 135291997) is (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid.
What is the SMILES notation for (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid?
The canonical SMILES for (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid is O=C(S)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid?
The InChIKey is LWWUASMCWHSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS2/c13-9(14)11-8-10-7(12-15-8)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12,13,14).
What are the key properties of (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid?
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid has a molecular weight of 237.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid is sourced from PubChem (CID 135291997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).