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

C19H18FN3OS — CID 2226267

IUPAC(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2cccc(F)c2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-12-16(18(24)21-11-13-6-3-2-4-7-13)17(23-19(25)22-12)14-8-5-9-15(20)10-14/h2-10,16-17H,1,11H2,(H,21,24)(H2,22,23,25)/t16-,17+/m1/s1
InChIKeyDKDXYTDIDLDDQX-SJORKVTESA-N
MW355.44 g/mol
LogP2.79
Rot. Bonds4

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

(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2226267) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2226267
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2cccc(F)c2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H18FN3OS/c1-12-16(18(24)21-11-13-6-3-2-4-7-13)17(23-19(25)22-12)14-8-5-9-15(20)10-14/h2-10,16-17H,1,11H2,(H,21,24)(H2,22,23,25)/t16-,17+/m1/s1
InChIKeyDKDXYTDIDLDDQX-SJORKVTESA-N
XLogP2.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.79
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

(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2236017
(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2239108
5-benzoyl-4-(3-fluorophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4093145
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
CID 2236408
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
(5S,6R)-N-(2-fluorophenyl)-4-methylidene-6-(4-nitrophenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2196195
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2226267) is (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@@H](c2cccc(F)c2)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is DKDXYTDIDLDDQX-SJORKVTESA-N. The full InChI is InChI=1S/C19H18FN3OS/c1-12-16(18(24)21-11-13-6-3-2-4-7-13)17(23-19(25)22-12)14-8-5-9-15(20)10-14/h2-10,16-17H,1,11H2,(H,21,24)(H2,22,23,25)/t16-,17+/m1/s1.
What are the key properties of (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2226267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).