1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea

C14H22N4OS2 — CID 12005337

IUPAC1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O
InChIInChI=1S/C14H22N4OS2/c1-3-8-15-13(20)16-9-6-5-7-11-12(19)18(10-4-2)14(21)17-11/h3-4,11H,1-2,5-10H2,(H,17,21)(H2,15,16,20)
InChIKeyVYTLFQKHNGWPRK-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.08
Rot. Bonds9

About 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea

1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea (PubChem CID 12005337) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea
PubChem CID12005337
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Name1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O
InChIInChI=1S/C14H22N4OS2/c1-3-8-15-13(20)16-9-6-5-7-11-12(19)18(10-4-2)14(21)17-11/h3-4,11H,1-2,5-10H2,(H,17,21)(H2,15,16,20)
InChIKeyVYTLFQKHNGWPRK-UHFFFAOYSA-N
XLogP1.08
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylpropyl)-3-(2-propen-1-yl)-2-thioxo-4-imidazolidinone
CID 3032361
3-Allyl-5-sec-butyl-2-thioxoimidazolidin-4-one
CID 3028856
3-(Prop-2-en-1-yl)-5-propyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 3037984
3-Allyl-5-butyl-2-thioxo-imidazolidin-4-one
CID 2901579
5-Ethyl-3-(2-propenyl)-2-thioxo-4-imidazolidinone
CID 3028850
Albutoin, (S)-
CID 801221
5-Hexyl-3-(2-propenyl)-2-thioxo-4-imidazolidinone
CID 3028853
N-[(3S)-2-oxo-1-(prop-2-enylcarbamothioyl)azepan-3-yl]formamide
CID 21101649
(3R)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide
CID 87870116
5-[3-[Bis(prop-2-enyl)amino]propyl]-2-sulfanylideneimidazolidin-4-one
CID 87917786
(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide
CID 141083757
4-Imidazolidinone, 5-(2-methylpropyl)-3-(2-propenyl)-2-thioxo-, (R)-
CID 667418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea (CID 12005337) is 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCC1NC(=S)N(CC=C)C1=O.
What is the InChIKey of 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea?
The InChIKey is VYTLFQKHNGWPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-3-8-15-13(20)16-9-6-5-7-11-12(19)18(10-4-2)14(21)17-11/h3-4,11H,1-2,5-10H2,(H,17,21)(H2,15,16,20).
What are the key properties of 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea?
1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea has a molecular weight of 326.49 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl)butyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 12005337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).