N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H16N4OS2 — CID 118732867

IUPACN-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C19H16N4OS2/c1-11-15(16(22-18(25)20-11)12-7-3-2-4-8-12)17(24)23-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,1H3,(H2,20,22,25)(H,21,23,24)
InChIKeyTUSWMTMSQSXKTH-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.73
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118732867) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118732867
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)NC(=S)N1
InChIInChI=1S/C19H16N4OS2/c1-11-15(16(22-18(25)20-11)12-7-3-2-4-8-12)17(24)23-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,1H3,(H2,20,22,25)(H,21,23,24)
InChIKeyTUSWMTMSQSXKTH-UHFFFAOYSA-N
XLogP3.73
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118732867) is N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2)NC(=S)N1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is TUSWMTMSQSXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-11-15(16(22-18(25)20-11)12-7-3-2-4-8-12)17(24)23-19-21-13-9-5-6-10-14(13)26-19/h2-10,16H,1H3,(H2,20,22,25)(H,21,23,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118732867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).