1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene

C16H17ClN2S — CID 170608084

IUPAC1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
SMILESC/C(=N\NSc1ccc(C)cc1)c1c(C)cccc1Cl
InChIInChI=1S/C16H17ClN2S/c1-11-7-9-14(10-8-11)20-19-18-13(3)16-12(2)5-4-6-15(16)17/h4-10,19H,1-3H3/b18-13+
InChIKeyUJDKMDYHUZZGGU-QGOAFFKASA-N
MW304.85 g/mol
LogP4.98
Rot. Bonds4

About 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene

1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene (PubChem CID 170608084) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene.

Molecular Properties

Compound Name1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
PubChem CID170608084
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
SMILESC/C(=N\NSc1ccc(C)cc1)c1c(C)cccc1Cl
InChIInChI=1S/C16H17ClN2S/c1-11-7-9-14(10-8-11)20-19-18-13(3)16-12(2)5-4-6-15(16)17/h4-10,19H,1-3H3/b18-13+
InChIKeyUJDKMDYHUZZGGU-QGOAFFKASA-N
XLogP4.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-[(Z)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
CID 170607608
1-methyl-2-[(Z)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]-3-propan-2-ylbenzene
CID 176557198
N-[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide;ethane;propane
CID 170607588
[(Z)-1-(2-chloro-6-methylphenyl)ethylideneamino]-dimethyl-(4-methylphenyl)sulfinylazanium
CID 170608254
(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate
CID 88663870
(4-methylphenyl) 2,6-dichloro-N-hydroxybenzenecarboximidothioate
CID 154508247
1-chloro-3-methyl-2-prop-1-en-2-ylbenzene;propane
CID 163302600
1-(2,6-dichlorophenyl)-N-(2,4-dimethylphenyl)ethanimine
CID 143659682
lithium (2-chloro-6-methylbenzoyl)-(4-methylphenyl)phosphanide
CID 141016755
2,6-dichloro-N-(2,5-dimethylphenyl)benzamide
CID 3534518
N-[(E)-1-(2-ethyl-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide
CID 170607634
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene?
The IUPAC name of 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene (CID 170608084) is 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene.
What is the SMILES notation for 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene?
The canonical SMILES for 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene is C/C(=N\NSc1ccc(C)cc1)c1c(C)cccc1Cl.
What is the InChIKey of 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene?
The InChIKey is UJDKMDYHUZZGGU-QGOAFFKASA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-7-9-14(10-8-11)20-19-18-13(3)16-12(2)5-4-6-15(16)17/h4-10,19H,1-3H3/b18-13+.
What are the key properties of 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene?
1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene has a molecular weight of 304.85 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene is sourced from PubChem (CID 170608084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).