1-pentyl-3-prop-2-enylthiourea

C9H18N2S — CID 19650720

IUPAC1-pentyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCC
InChIInChI=1S/C9H18N2S/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12)
InChIKeyBWLWLCCGZKEZKH-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.83
Rot. Bonds6

About 1-pentyl-3-prop-2-enylthiourea

1-pentyl-3-prop-2-enylthiourea (PubChem CID 19650720) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-pentyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-pentyl-3-prop-2-enylthiourea
PubChem CID19650720
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-pentyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCC
InChIInChI=1S/C9H18N2S/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12)
InChIKeyBWLWLCCGZKEZKH-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-prop-2-enylthiourea?
The IUPAC name of 1-pentyl-3-prop-2-enylthiourea (CID 19650720) is 1-pentyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-pentyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-pentyl-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCC.
What is the InChIKey of 1-pentyl-3-prop-2-enylthiourea?
The InChIKey is BWLWLCCGZKEZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12).
What are the key properties of 1-pentyl-3-prop-2-enylthiourea?
1-pentyl-3-prop-2-enylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-prop-2-enylthiourea is sourced from PubChem (CID 19650720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).