5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine

C6H11ClN2S3 — CID 134989684

IUPAC5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCCCCSC1=S(Cl)SC(N)=N1
InChIInChI=1S/C6H11ClN2S3/c1-2-3-4-10-6-9-5(8)11-12(6)7/h2-4H2,1H3,(H2,8,9)
InChIKeyCXIOYNXGZRLVCC-UHFFFAOYSA-N
MW242.82 g/mol
LogP3.01
Rot. Bonds3

About 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine

5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (PubChem CID 134989684) has the molecular formula C6H11ClN2S3 and a molecular weight of 242.82 g/mol. Its IUPAC name is 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.

Molecular Properties

Compound Name5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
PubChem CID134989684
Molecular FormulaC6H11ClN2S3
Molecular Weight242.82 g/mol
Exact Mass241.98
IUPAC Name5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
SMILESCCCCSC1=S(Cl)SC(N)=N1
InChIInChI=1S/C6H11ClN2S3/c1-2-3-4-10-6-9-5(8)11-12(6)7/h2-4H2,1H3,(H2,8,9)
InChIKeyCXIOYNXGZRLVCC-UHFFFAOYSA-N
XLogP3.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-5-propylsulfanyl-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine
CID 134989864
3-butylsulfanyl-4-chloro-1,2,5-thiadiazole
CID 11052875
4-methyl-5-nonylsulfanyl-1,3-thiazol-2-amine
CID 43129559
5-hexylsulfanyl-4-methyl-1,3-thiazol-2-amine
CID 29006653
5-bromo-6-butylsulfanyl-4-methylpyridin-3-amine
CID 104507641
3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
CID 134119627
4-butylsulfanyl-3-chloroaniline
CID 43305432
5-hexadecylsulfanyl-1,3-thiazol-2-amine
CID 154328112
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
5-amino-2-butylsulfanyl-3-chlorobenzamide
CID 107198550
2-butylsulfanyl-5-methylpyridine
CID 135224790
beryllium;hexane;hydride
CID 173045264

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The IUPAC name of 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine (CID 134989684) is 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine.
What is the SMILES notation for 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The canonical SMILES for 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is CCCCSC1=S(Cl)SC(N)=N1.
What is the InChIKey of 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
The InChIKey is CXIOYNXGZRLVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2S3/c1-2-3-4-10-6-9-5(8)11-12(6)7/h2-4H2,1H3,(H2,8,9).
What are the key properties of 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine?
5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine has a molecular weight of 242.82 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1-chloro-1λ4,2-dithia-4-azacyclopenta-3,5-dien-3-amine is sourced from PubChem (CID 134989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).