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

C12H24N2S — CID 4168645

IUPAC1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CC(C)C)CC(C)C
InChIInChI=1S/C12H24N2S/c1-6-7-13-12(15)14(8-10(2)3)9-11(4)5/h6,10-11H,1,7-9H2,2-5H3,(H,13,15)
InChIKeyWIYGTPQXUQKBEZ-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.66
Rot. Bonds6

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

1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea (PubChem CID 4168645) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea
PubChem CID4168645
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CC(C)C)CC(C)C
InChIInChI=1S/C12H24N2S/c1-6-7-13-12(15)14(8-10(2)3)9-11(4)5/h6,10-11H,1,7-9H2,2-5H3,(H,13,15)
InChIKeyWIYGTPQXUQKBEZ-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
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 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea (CID 4168645) is 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea is C=CCNC(=S)N(CC(C)C)CC(C)C.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea?
The InChIKey is WIYGTPQXUQKBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-6-7-13-12(15)14(8-10(2)3)9-11(4)5/h6,10-11H,1,7-9H2,2-5H3,(H,13,15).
What are the key properties of 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea?
1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea has a molecular weight of 228.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4168645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).