(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal

C9H15N3OS — CID 88940853

IUPAC(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal
SMILESCCCN[C@H](C=O)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C9H15N3OS/c1-2-3-10-8(6-13)4-7-5-11-9(14)12-7/h5-6,8,10H,2-4H2,1H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyLZPMKXUSVMUCAC-QMMMGPOBSA-N
MW213.31 g/mol
LogP1.18
Rot. Bonds6

About (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal

(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal (PubChem CID 88940853) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal.

Molecular Properties

Compound Name(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal
PubChem CID88940853
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal
SMILESCCCN[C@H](C=O)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C9H15N3OS/c1-2-3-10-8(6-13)4-7-5-11-9(14)12-7/h5-6,8,10H,2-4H2,1H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyLZPMKXUSVMUCAC-QMMMGPOBSA-N
XLogP1.18
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal?
The IUPAC name of (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal (CID 88940853) is (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal.
What is the SMILES notation for (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal?
The canonical SMILES for (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal is CCCN[C@H](C=O)Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal?
The InChIKey is LZPMKXUSVMUCAC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-2-3-10-8(6-13)4-7-5-11-9(14)12-7/h5-6,8,10H,2-4H2,1H3,(H2,11,12,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal?
(2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal has a molecular weight of 213.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propylamino)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propanal is sourced from PubChem (CID 88940853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).