[4-chloro-2-(methylideneamino)anilino]methanethiol

C8H9ClN2S — CID 144997206

IUPAC[4-chloro-2-(methylideneamino)anilino]methanethiol
SMILESC=Nc1cc(Cl)ccc1NCS
InChIInChI=1S/C8H9ClN2S/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,11-12H,1,5H2
InChIKeyDZLKSVHTMXZDMH-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.97
Rot. Bonds3

About [4-chloro-2-(methylideneamino)anilino]methanethiol

[4-chloro-2-(methylideneamino)anilino]methanethiol (PubChem CID 144997206) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is [4-chloro-2-(methylideneamino)anilino]methanethiol.

Molecular Properties

Compound Name[4-chloro-2-(methylideneamino)anilino]methanethiol
PubChem CID144997206
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name[4-chloro-2-(methylideneamino)anilino]methanethiol
SMILESC=Nc1cc(Cl)ccc1NCS
InChIInChI=1S/C8H9ClN2S/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,11-12H,1,5H2
InChIKeyDZLKSVHTMXZDMH-UHFFFAOYSA-N
XLogP2.97
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-prop-1-en-2-ylphenyl)methanimine
CID 142037195
N-(5-chloro-2-prop-1-en-2-ylphenyl)methanimine;ethane
CID 145158396
4-chloro-1-N,2-N-diethylbenzene-1,2-diamine
CID 68788018
4-chloro-N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline
CID 60789911
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
N-[3,4-bis(methylideneamino)phenyl]-5-chloro-2-hydroxybenzamide
CID 145086481
4-chloro-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43766570
4-chloro-1-N,2-N-dimethylbenzene-1,2-diamine
CID 12589570
N,2,4-trichloroaniline
CID 134879862
N'-(2,4-dichlorophenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54806172
(E)-1-[5-chloro-2-(methylideneamino)phenyl]-4,4,4-trifluoro-N-methylbut-1-en-1-amine
CID 169217994
N-(2-azido-4-chlorophenyl)-2-methylpropanamide
CID 169325352

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(methylideneamino)anilino]methanethiol?
The IUPAC name of [4-chloro-2-(methylideneamino)anilino]methanethiol (CID 144997206) is [4-chloro-2-(methylideneamino)anilino]methanethiol.
What is the SMILES notation for [4-chloro-2-(methylideneamino)anilino]methanethiol?
The canonical SMILES for [4-chloro-2-(methylideneamino)anilino]methanethiol is C=Nc1cc(Cl)ccc1NCS.
What is the InChIKey of [4-chloro-2-(methylideneamino)anilino]methanethiol?
The InChIKey is DZLKSVHTMXZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,11-12H,1,5H2.
What are the key properties of [4-chloro-2-(methylideneamino)anilino]methanethiol?
[4-chloro-2-(methylideneamino)anilino]methanethiol has a molecular weight of 200.69 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(methylideneamino)anilino]methanethiol is sourced from PubChem (CID 144997206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).