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

C11H14N2S — CID 106426214

IUPAC2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccccc1N
InChIInChI=1S/C11H14N2S/c1-2-8-14-9-7-13-11-6-4-3-5-10(11)12/h1,3-6,13H,7-9,12H2
InChIKeyQXUZBDWSOKHLRQ-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.05
Rot. Bonds5

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

2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (PubChem CID 106426214) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
PubChem CID106426214
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
SMILESC#CCSCCNc1ccccc1N
InChIInChI=1S/C11H14N2S/c1-2-8-14-9-7-13-11-6-4-3-5-10(11)12/h1,3-6,13H,7-9,12H2
InChIKeyQXUZBDWSOKHLRQ-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.05
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': '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
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
2-N-pent-4-ynylbenzene-1,2-diamine
CID 175575608
2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426181
4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426082
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
4-amino-N-(2-prop-2-ynylsulfanylethyl)naphthalene-1-sulfonamide
CID 106430208
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
CID 106426074
2-(2-aminoanilino)ethanethiol
CID 10773435
2-methoxy-4-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
CID 106426314
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine (CID 106426214) is 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is C#CCSCCNc1ccccc1N.
What is the InChIKey of 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
The InChIKey is QXUZBDWSOKHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-8-14-9-7-13-11-6-4-3-5-10(11)12/h1,3-6,13H,7-9,12H2.
What are the key properties of 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine?
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine has a molecular weight of 206.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine is sourced from PubChem (CID 106426214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).