1-pentan-3-yl-3-prop-2-enylthiourea

C9H18N2S — CID 19652887

IUPAC1-pentan-3-yl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(CC)CC
InChIInChI=1S/C9H18N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h4,8H,1,5-7H2,2-3H3,(H2,10,11,12)
InChIKeyBVANYMHKYHFWAH-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.83
Rot. Bonds5

About 1-pentan-3-yl-3-prop-2-enylthiourea

1-pentan-3-yl-3-prop-2-enylthiourea (PubChem CID 19652887) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-pentan-3-yl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-pentan-3-yl-3-prop-2-enylthiourea
PubChem CID19652887
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-pentan-3-yl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(CC)CC
InChIInChI=1S/C9H18N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h4,8H,1,5-7H2,2-3H3,(H2,10,11,12)
InChIKeyBVANYMHKYHFWAH-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
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': '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-pentan-3-yl-3-prop-2-enylthiourea?
The IUPAC name of 1-pentan-3-yl-3-prop-2-enylthiourea (CID 19652887) is 1-pentan-3-yl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-pentan-3-yl-3-prop-2-enylthiourea?
The canonical SMILES for 1-pentan-3-yl-3-prop-2-enylthiourea is C=CCNC(=S)NC(CC)CC.
What is the InChIKey of 1-pentan-3-yl-3-prop-2-enylthiourea?
The InChIKey is BVANYMHKYHFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h4,8H,1,5-7H2,2-3H3,(H2,10,11,12).
What are the key properties of 1-pentan-3-yl-3-prop-2-enylthiourea?
1-pentan-3-yl-3-prop-2-enylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-prop-2-enylthiourea is sourced from PubChem (CID 19652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).