2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide

C12H10Cl2N4OS2 — CID 54787210

IUPAC2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
SMILESCCc1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N4OS2/c1-2-9-17-18-12(21-9)16-11(20)15-10(19)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H2,15,16,18,19,20)
InChIKeyRXGRZMYVFWDQCR-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.53
Rot. Bonds3

About 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide

2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide (PubChem CID 54787210) has the molecular formula C12H10Cl2N4OS2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
PubChem CID54787210
Molecular FormulaC12H10Cl2N4OS2
Molecular Weight361.28 g/mol
Exact Mass359.97
IUPAC Name2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
SMILESCCc1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C12H10Cl2N4OS2/c1-2-9-17-18-12(21-9)16-11(20)15-10(19)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H2,15,16,18,19,20)
InChIKeyRXGRZMYVFWDQCR-UHFFFAOYSA-N
XLogP3.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-fluorobenzamide
CID 54787169
2,4-dichloro-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1251878
1-(3-chloro-4-fluorophenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)thiourea
CID 21008669
2,4-dichloro-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319637
5-bromo-2-butoxy-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 54787240
3,5-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 5168739
2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17112106
5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 17010920
2-chloro-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
CID 107642603
2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
CID 90601822
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide (CID 54787210) is 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide is CCc1nnc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is RXGRZMYVFWDQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4OS2/c1-2-9-17-18-12(21-9)16-11(20)15-10(19)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H2,15,16,18,19,20).
What are the key properties of 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide?
2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 361.28 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 54787210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).