3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile

C19H16ClN3OS — CID 7943512

IUPAC3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-13-6-7-16(11-17(13)20)22-19-23(8-3-9-25-19)18(24)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3/b22-19-
InChIKeyKUVUCEPOZWQOCI-QOCHGBHMSA-N
MW369.88 g/mol
LogP4.79
Rot. Bonds2

About 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile

3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile (PubChem CID 7943512) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
PubChem CID7943512
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
SMILESCc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-13-6-7-16(11-17(13)20)22-19-23(8-3-9-25-19)18(24)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3/b22-19-
InChIKeyKUVUCEPOZWQOCI-QOCHGBHMSA-N
XLogP4.79
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 8800345
[2-(4-ethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 7948630
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 2425635
1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943621
1,3-benzothiazol-6-yl-[2-(2,6-dimethylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 16549450
N-[2-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 16560718
(5,6-dichloro-3-pyridinyl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 8749122
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 8781045
4-[2-(3,4-dichlorophenyl)imino-1,3-thiazinane-3-carbonyl]-2-ethylphthalazin-1-one
CID 55335519
3-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzonitrile
CID 121081490
2-(2,6-dichlorophenyl)-1-(2-phenylimino-1,3-thiazinan-3-yl)ethanone
CID 7948452

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile (CID 7943512) is 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile is Cc1ccc(/N=C2\SCCCN2C(=O)c2cccc(C#N)c2)cc1Cl.
What is the InChIKey of 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The InChIKey is KUVUCEPOZWQOCI-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-13-6-7-16(11-17(13)20)22-19-23(8-3-9-25-19)18(24)15-5-2-4-14(10-15)12-21/h2,4-7,10-11H,3,8-9H2,1H3/b22-19-.
What are the key properties of 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile has a molecular weight of 369.88 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile is sourced from PubChem (CID 7943512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).