1-pentyl-3-prop-2-enyl-1-sulfanylurea

C9H18N2OS — CID 88764392

IUPAC1-pentyl-3-prop-2-enyl-1-sulfanylurea
SMILESC=CCNC(=O)N(S)CCCCC
InChIInChI=1S/C9H18N2OS/c1-3-5-6-8-11(13)9(12)10-7-4-2/h4,13H,2-3,5-8H2,1H3,(H,10,12)
InChIKeyFJEUVNNYKMNYRO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.22
Rot. Bonds6

About 1-pentyl-3-prop-2-enyl-1-sulfanylurea

1-pentyl-3-prop-2-enyl-1-sulfanylurea (PubChem CID 88764392) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-pentyl-3-prop-2-enyl-1-sulfanylurea.

Molecular Properties

Compound Name1-pentyl-3-prop-2-enyl-1-sulfanylurea
PubChem CID88764392
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-pentyl-3-prop-2-enyl-1-sulfanylurea
SMILESC=CCNC(=O)N(S)CCCCC
InChIInChI=1S/C9H18N2OS/c1-3-5-6-8-11(13)9(12)10-7-4-2/h4,13H,2-3,5-8H2,1H3,(H,10,12)
InChIKeyFJEUVNNYKMNYRO-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enyloctanamide
CID 4071942
1-ethyl-1-methyl-3-prop-2-enylurea
CID 115603850
(pentylamino) N-prop-2-enylcarbamate
CID 87530951
hexyl(sulfanyl)carbamic acid
CID 175548234
1-dodecyl-1-sulfanylurea
CID 57291186
heptyl N-prop-2-enylcarbamate
CID 123482137
2-pentyl-N-prop-2-enylundecanamide
CID 5180097
N'-butyl-N-prop-2-enyl-N'-propyloxamide
CID 108521545
(Z)-N-prop-2-enyloctadec-9-enamide
CID 10805746
1,3-dipentyl-1-prop-2-enylsulfanylurea
CID 88765921
1-(octadecanoylamino)-3-prop-2-enylthiourea
CID 11463658
methanethiol;prop-2-enylcarbamic acid
CID 175464551

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-prop-2-enyl-1-sulfanylurea?
The IUPAC name of 1-pentyl-3-prop-2-enyl-1-sulfanylurea (CID 88764392) is 1-pentyl-3-prop-2-enyl-1-sulfanylurea.
What is the SMILES notation for 1-pentyl-3-prop-2-enyl-1-sulfanylurea?
The canonical SMILES for 1-pentyl-3-prop-2-enyl-1-sulfanylurea is C=CCNC(=O)N(S)CCCCC.
What is the InChIKey of 1-pentyl-3-prop-2-enyl-1-sulfanylurea?
The InChIKey is FJEUVNNYKMNYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-5-6-8-11(13)9(12)10-7-4-2/h4,13H,2-3,5-8H2,1H3,(H,10,12).
What are the key properties of 1-pentyl-3-prop-2-enyl-1-sulfanylurea?
1-pentyl-3-prop-2-enyl-1-sulfanylurea has a molecular weight of 202.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-prop-2-enyl-1-sulfanylurea is sourced from PubChem (CID 88764392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).