N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine

C9H15N3S — CID 107782466

IUPACN-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine
SMILESc1c[nH]c(SCCNCC2CC2)n1
InChIInChI=1S/C9H15N3S/c1-2-8(1)7-10-5-6-13-9-11-3-4-12-9/h3-4,8,10H,1-2,5-7H2,(H,11,12)
InChIKeyYDZWMOMNIHCZGP-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.50
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine

N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine (PubChem CID 107782466) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine
PubChem CID107782466
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine
SMILESc1c[nH]c(SCCNCC2CC2)n1
InChIInChI=1S/C9H15N3S/c1-2-8(1)7-10-5-6-13-9-11-3-4-12-9/h3-4,8,10H,1-2,5-7H2,(H,11,12)
InChIKeyYDZWMOMNIHCZGP-UHFFFAOYSA-N
XLogP1.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine (CID 107782466) is N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine is c1c[nH]c(SCCNCC2CC2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine?
The InChIKey is YDZWMOMNIHCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-2-8(1)7-10-5-6-13-9-11-3-4-12-9/h3-4,8,10H,1-2,5-7H2,(H,11,12).
What are the key properties of N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine?
N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine has a molecular weight of 197.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(1H-imidazol-2-ylsulfanyl)ethanamine is sourced from PubChem (CID 107782466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).