1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea

C11H22N2S — CID 21027112

IUPAC1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
SMILESCC(C)/C=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C11H22N2S/c1-9(2)7-6-8-12-10(14)13-11(3,4)5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+
InChIKeyBKYDHRHJSLZREX-VOTSOKGWSA-N
MW214.38 g/mol
LogP2.46
Rot. Bonds3

About 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea

1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea (PubChem CID 21027112) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
PubChem CID21027112
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
SMILESCC(C)/C=C/CNC(=S)NC(C)(C)C
InChIInChI=1S/C11H22N2S/c1-9(2)7-6-8-12-10(14)13-11(3,4)5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+
InChIKeyBKYDHRHJSLZREX-VOTSOKGWSA-N
XLogP2.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.46
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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Related Compounds

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1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
CID 102211311
Pent-2-enylthiourea
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3-Ethylpent-2-enylthiourea
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[(E)-pent-2-enyl]thiourea
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CID 123622745
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea (CID 21027112) is 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea is CC(C)/C=C/CNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea?
The InChIKey is BKYDHRHJSLZREX-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H22N2S/c1-9(2)7-6-8-12-10(14)13-11(3,4)5/h6-7,9H,8H2,1-5H3,(H2,12,13,14)/b7-6+.
What are the key properties of 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea?
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea has a molecular weight of 214.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea is sourced from PubChem (CID 21027112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).