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

C20H20FN3O3S — CID 2098874

IUPAC(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc(F)cc2)[C@H]1C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C20H20FN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-10-14(26-2)8-9-16(15)27-3/h4-10,17-18H,1H2,2-3H3,(H,23,25)(H2,22,24,28)/t17-,18?/m0/s1
InChIKeyAVUGUVSTIHPBSQ-ZENAZSQFSA-N
MW401.46 g/mol
LogP3.13
Rot. Bonds5

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

(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2098874) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2098874
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)NC(c2ccc(F)cc2)[C@H]1C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C20H20FN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-10-14(26-2)8-9-16(15)27-3/h4-10,17-18H,1H2,2-3H3,(H,23,25)(H2,22,24,28)/t17-,18?/m0/s1
InChIKeyAVUGUVSTIHPBSQ-ZENAZSQFSA-N
XLogP3.13
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.13
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

(5S,6S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-methylidene-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxamide
CID 2228326
(4S,5R)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415121
N-(2,5-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2975966
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1322115
(4R)-N-(2,5-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42524015
N-(2,5-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484636
(4S,5S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxamide
CID 2415115
N-(2,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920049
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
N-(2,5-dimethoxyphenyl)-3-methylpyrrolidine-2-carboxamide
CID 102776855
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2098874) is (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)NC(c2ccc(F)cc2)[C@H]1C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is AVUGUVSTIHPBSQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-11-17(18(24-20(28)22-11)12-4-6-13(21)7-5-12)19(25)23-15-10-14(26-2)8-9-16(15)27-3/h4-10,17-18H,1H2,2-3H3,(H,23,25)(H2,22,24,28)/t17-,18?/m0/s1.
What are the key properties of (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2098874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).