4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine

C11H13IN2S — CID 106426090

IUPAC4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccc(I)cc1N
InChIInChI=1S/C11H13IN2S/c1-2-6-15-7-5-14-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7,13H2
InChIKeyGQVSDVZYHSNTBQ-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.65
Rot. Bonds5

About 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine

4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (PubChem CID 106426090) has the molecular formula C11H13IN2S and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
PubChem CID106426090
Molecular FormulaC11H13IN2S
Molecular Weight332.21 g/mol
Exact Mass331.98
IUPAC Name4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccc(I)cc1N
InChIInChI=1S/C11H13IN2S/c1-2-6-15-7-5-14-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7,13H2
InChIKeyGQVSDVZYHSNTBQ-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426139
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426082
2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426181
5-(2-amino-4-iodoanilino)-2-methylpentan-1-ol
CID 106154281
2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
CID 106426074
2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426314
5-bromo-N-(2-prop-2-ynylsulfanylethyl)-2-(trifluoromethyl)aniline
CID 114187898
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 106430576
5-N-(2-prop-2-ynylsulfanylethyl)-1,2,4-thiadiazole-3,5-diamine
CID 106433856

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (CID 106426090) is 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is C#CCSCCNc1ccc(I)cc1N.
What is the InChIKey of 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The InChIKey is GQVSDVZYHSNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2S/c1-2-6-15-7-5-14-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7,13H2.
What are the key properties of 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine has a molecular weight of 332.21 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is sourced from PubChem (CID 106426090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).