(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

C20H20ClN3OS — CID 2295183

IUPAC(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN3OS/c1-11-7-4-5-8-14(11)18-17(13(3)22-20(26)24-18)19(25)23-16-10-6-9-15(21)12(16)2/h4-10,17-18H,3H2,1-2H3,(H,23,25)(H2,22,24,26)/t17-,18+/m0/s1
InChIKeyMUFXKKXSAXFKIS-ZWKOTPCHSA-N
MW385.92 g/mol
LogP4.24
Rot. Bonds3

About (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2295183) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2295183
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN3OS/c1-11-7-4-5-8-14(11)18-17(13(3)22-20(26)24-18)19(25)23-16-10-6-9-15(21)12(16)2/h4-10,17-18H,3H2,1-2H3,(H,23,25)(H2,22,24,26)/t17-,18+/m0/s1
InChIKeyMUFXKKXSAXFKIS-ZWKOTPCHSA-N
XLogP4.24
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-(3-chloro-2-methylphenyl)-6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7381176
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707
(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
(4S,5R)-4-(2-chlorophenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2445241
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678
(4R,5S)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416516
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416513
methyl 2-[[(4R,5R)-4-(5-chloro-3-methoxy-2-propoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2217437
N-(3-chloro-2-methylphenyl)-3-hydroxy-5-oxo-1,2-oxazolidine-4-carboxamide
CID 142439079

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2295183) is (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@H](c2ccccc2C)[C@H]1C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is MUFXKKXSAXFKIS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-11-7-4-5-8-14(11)18-17(13(3)22-20(26)24-18)19(25)23-16-10-6-9-15(21)12(16)2/h4-10,17-18H,3H2,1-2H3,(H,23,25)(H2,22,24,26)/t17-,18+/m0/s1.
What are the key properties of (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2295183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).