1-(2-methylpropyl)-3-prop-2-enylthiourea

C8H16N2S — CID 19650633

IUPAC1-(2-methylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC(C)C
InChIInChI=1S/C8H16N2S/c1-4-5-9-8(11)10-6-7(2)3/h4,7H,1,5-6H2,2-3H3,(H2,9,10,11)
InChIKeyXQMYYUGCIZGNCI-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.29
Rot. Bonds4

About 1-(2-methylpropyl)-3-prop-2-enylthiourea

1-(2-methylpropyl)-3-prop-2-enylthiourea (PubChem CID 19650633) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-prop-2-enylthiourea
PubChem CID19650633
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-(2-methylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC(C)C
InChIInChI=1S/C8H16N2S/c1-4-5-9-8(11)10-6-7(2)3/h4,7H,1,5-6H2,2-3H3,(H2,9,10,11)
InChIKeyXQMYYUGCIZGNCI-UHFFFAOYSA-N
XLogP1.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.29
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-(2-methylpropyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2-methylpropyl)-3-prop-2-enylthiourea (CID 19650633) is 1-(2-methylpropyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-prop-2-enylthiourea is C=CCNC(=S)NCC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-3-prop-2-enylthiourea?
The InChIKey is XQMYYUGCIZGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-4-5-9-8(11)10-6-7(2)3/h4,7H,1,5-6H2,2-3H3,(H2,9,10,11).
What are the key properties of 1-(2-methylpropyl)-3-prop-2-enylthiourea?
1-(2-methylpropyl)-3-prop-2-enylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 19650633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).