4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile

C13H10ClN3S — CID 102668254

IUPAC4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CSc2ccc(N)nc2)c(Cl)c1
InChIInChI=1S/C13H10ClN3S/c14-12-5-9(6-15)1-2-10(12)8-18-11-3-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17)
InChIKeyUSMCOIVRXJUXKF-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.48
Rot. Bonds3

About 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile

4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile (PubChem CID 102668254) has the molecular formula C13H10ClN3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
PubChem CID102668254
Molecular FormulaC13H10ClN3S
Molecular Weight275.76 g/mol
Exact Mass275.03
IUPAC Name4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CSc2ccc(N)nc2)c(Cl)c1
InChIInChI=1S/C13H10ClN3S/c14-12-5-9(6-15)1-2-10(12)8-18-11-3-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17)
InChIKeyUSMCOIVRXJUXKF-UHFFFAOYSA-N
XLogP3.48
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64770255
5-[(2-chloroquinolin-3-yl)methylsulfanyl]pyridin-2-amine
CID 43302005
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301933
3-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 102668396
5-[(2-fluorophenyl)methylsulfanyl]pyridin-2-amine
CID 43302227
4-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668279
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-chlorobenzonitrile
CID 102668278
2-[2-[(2-chloro-4-cyanophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 102663412
6-amino-N-(2-chloro-4-cyanophenyl)pyridine-3-carboxamide
CID 107810194
5-[(2,5-dimethoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301902

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile (CID 102668254) is 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile is N#Cc1ccc(CSc2ccc(N)nc2)c(Cl)c1.
What is the InChIKey of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile?
The InChIKey is USMCOIVRXJUXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S/c14-12-5-9(6-15)1-2-10(12)8-18-11-3-4-13(16)17-7-11/h1-5,7H,8H2,(H2,16,17).
What are the key properties of 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile?
4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile has a molecular weight of 275.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).