N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

C18H18N4OS2 — CID 4750781

IUPACN-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESCc1cccc(NC(=O)CN(c2ccccc2)c2n[nH]c(=S)s2)c1C
InChIInChI=1S/C18H18N4OS2/c1-12-7-6-10-15(13(12)2)19-16(23)11-22(14-8-4-3-5-9-14)17-20-21-18(24)25-17/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyBCOQHOWMPVJPRH-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.59
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide

N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (PubChem CID 4750781) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
PubChem CID4750781
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC NameN-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide
SMILESCc1cccc(NC(=O)CN(c2ccccc2)c2n[nH]c(=S)s2)c1C
InChIInChI=1S/C18H18N4OS2/c1-12-7-6-10-15(13(12)2)19-16(23)11-22(14-8-4-3-5-9-14)17-20-21-18(24)25-17/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24)
InChIKeyBCOQHOWMPVJPRH-UHFFFAOYSA-N
XLogP4.59
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide (CID 4750781) is N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is Cc1cccc(NC(=O)CN(c2ccccc2)c2n[nH]c(=S)s2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
The InChIKey is BCOQHOWMPVJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-12-7-6-10-15(13(12)2)19-16(23)11-22(14-8-4-3-5-9-14)17-20-21-18(24)25-17/h3-10H,11H2,1-2H3,(H,19,23)(H,21,24).
What are the key properties of N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide?
N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide has a molecular weight of 370.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)anilino)acetamide is sourced from PubChem (CID 4750781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).