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

C19H16ClN3O3S — CID 10111683

IUPAC4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cc3c(cc2Cl)OCO3)NC(=S)N1
InChIInChI=1S/C19H16ClN3O3S/c1-10-16(18(24)22-11-5-3-2-4-6-11)17(23-19(27)21-10)12-7-14-15(8-13(12)20)26-9-25-14/h2-8,17H,9H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyYVYJARJWDQHJHY-UHFFFAOYSA-N
MW401.88 g/mol
LogP3.50
Rot. Bonds3

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

4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 10111683) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID10111683
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cc3c(cc2Cl)OCO3)NC(=S)N1
InChIInChI=1S/C19H16ClN3O3S/c1-10-16(18(24)22-11-5-3-2-4-6-11)17(23-19(27)21-10)12-7-14-15(8-13(12)20)26-9-25-14/h2-8,17H,9H2,1H3,(H,22,24)(H2,21,23,27)
InChIKeyYVYJARJWDQHJHY-UHFFFAOYSA-N
XLogP3.50
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1009548
(4R)-4-(3-chlorophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1359654
4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(3-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878358
4-(2-chlorophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874495
(4R)-4-(3-iodophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1360447
4-(3-bromophenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860411
6-methyl-N-(3-methylphenyl)-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853259
4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56797842
N,4-bis(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3131735
N-(3-chlorophenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920366
N-(2-chlorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874516

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 10111683) is 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cc3c(cc2Cl)OCO3)NC(=S)N1.
What is the InChIKey of 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YVYJARJWDQHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-10-16(18(24)22-11-5-3-2-4-6-11)17(23-19(27)21-10)12-7-14-15(8-13(12)20)26-9-25-14/h2-8,17H,9H2,1H3,(H,22,24)(H2,21,23,27).
What are the key properties of 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 10111683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).