2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile

C9H10ClN3S — CID 137474064

IUPAC2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCNS)ccc1Cl
InChIInChI=1S/C9H10ClN3S/c10-9-2-1-8(5-7(9)6-11)12-3-4-13-14/h1-2,5,12-14H,3-4H2
InChIKeyYMCUVWCZEZHRIT-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.06
Rot. Bonds4

About 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile

2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile (PubChem CID 137474064) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
PubChem CID137474064
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
SMILESN#Cc1cc(NCCNS)ccc1Cl
InChIInChI=1S/C9H10ClN3S/c10-9-2-1-8(5-7(9)6-11)12-3-4-13-14/h1-2,5,12-14H,3-4H2
InChIKeyYMCUVWCZEZHRIT-UHFFFAOYSA-N
XLogP2.06
TPSA47.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
N-[2-(4-chloro-3-methylanilino)ethyl]thiohydroxylamine
CID 137474063
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
2-chloro-5-(oxan-4-ylmethylamino)benzonitrile
CID 62385388
2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
N-[4-[(4-chloro-3-cyanoanilino)methyl]phenyl]acetamide
CID 43686842
2-chloro-5-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 60721480
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
2-chloro-5-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 102868440

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile (CID 137474064) is 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile is N#Cc1cc(NCCNS)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile?
The InChIKey is YMCUVWCZEZHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-9-2-1-8(5-7(9)6-11)12-3-4-13-14/h1-2,5,12-14H,3-4H2.
What are the key properties of 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile?
2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile has a molecular weight of 227.72 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile is sourced from PubChem (CID 137474064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).