(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide

C19H17F2N3O2S — CID 2416513

IUPAC(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC(F)F)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H17F2N3O2S/c1-11-15(17(25)23-12-7-3-2-4-8-12)16(24-19(27)22-11)13-9-5-6-10-14(13)26-18(20)21/h2-10,15-16,18H,1H2,(H,23,25)(H2,22,24,27)/t15-,16+/m0/s1
InChIKeyQTWMNOLTURPIIU-JKSUJKDBSA-N
MW389.43 g/mol
LogP3.58
Rot. Bonds5

About (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide

(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2416513) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2416513
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC(F)F)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C19H17F2N3O2S/c1-11-15(17(25)23-12-7-3-2-4-8-12)16(24-19(27)22-11)13-9-5-6-10-14(13)26-18(20)21/h2-10,15-16,18H,1H2,(H,23,25)(H2,22,24,27)/t15-,16+/m0/s1
InChIKeyQTWMNOLTURPIIU-JKSUJKDBSA-N
XLogP3.58
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416516
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
(4R,5S)-4-[4-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2424674
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4998843
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652495
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2416513) is (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@H](c2ccccc2OC(F)F)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is QTWMNOLTURPIIU-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-11-15(17(25)23-12-7-3-2-4-8-12)16(24-19(27)22-11)13-9-5-6-10-14(13)26-18(20)21/h2-10,15-16,18H,1H2,(H,23,25)(H2,22,24,27)/t15-,16+/m0/s1.
What are the key properties of (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2416513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).