N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine

C14H12ClNS2 — CID 86733686

IUPACN-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine
SMILESC#CCSC(=Nc1ccc(C)c(Cl)c1)SCC#C
InChIInChI=1S/C14H12ClNS2/c1-4-8-17-14(18-9-5-2)16-12-7-6-11(3)13(15)10-12/h1-2,6-7,10H,8-9H2,3H3
InChIKeyNDOKADKWAFTZPQ-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.37
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine

N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine (PubChem CID 86733686) has the molecular formula C14H12ClNS2 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine
PubChem CID86733686
Molecular FormulaC14H12ClNS2
Molecular Weight293.84 g/mol
Exact Mass293.01
IUPAC NameN-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine
SMILESC#CCSC(=Nc1ccc(C)c(Cl)c1)SCC#C
InChIInChI=1S/C14H12ClNS2/c1-4-8-17-14(18-9-5-2)16-12-7-6-11(3)13(15)10-12/h1-2,6-7,10H,8-9H2,3H3
InChIKeyNDOKADKWAFTZPQ-UHFFFAOYSA-N
XLogP4.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-methylphenyl)diazenyl]aniline
CID 118893788
1,2-bis(3-chloro-4-methylphenyl)guanidine
CID 45277877
3-[(3-chloro-4-methylphenyl)diazenyl]-5-methyl-1H-indol-2-ol
CID 135775287
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136794336
2,6-dichloro-4-[(3-chloro-4-methylphenyl)iminomethyl]phenol
CID 137149795
N'-(3-chloro-4-methylphenyl)-N-(4-chlorophenyl)-N-hydroxy-4-methylbenzenecarboximidamide
CID 12593810
2-chloro-N'-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]ethanimidamide
CID 169366690
3-chloro-4-methylphenol
CID 14853
2-chloro-N'-(3-chloro-4-fluorophenyl)ethanimidamide
CID 169369617
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 126205504
1-N,3-N-bis(3-chloro-4-methylphenyl)indene-1,3-diimine
CID 94849572

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine (CID 86733686) is N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine is C#CCSC(=Nc1ccc(C)c(Cl)c1)SCC#C.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine?
The InChIKey is NDOKADKWAFTZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS2/c1-4-8-17-14(18-9-5-2)16-12-7-6-11(3)13(15)10-12/h1-2,6-7,10H,8-9H2,3H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine?
N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine has a molecular weight of 293.84 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1,1-bis(prop-2-ynylsulfanyl)methanimine is sourced from PubChem (CID 86733686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).