4-methylpent-2-enylthiourea

C7H14N2S — CID 165175600

IUPAC4-methylpent-2-enylthiourea
SMILESCC(C)C=CCNC(N)=S
InChIInChI=1S/C7H14N2S/c1-6(2)4-3-5-9-7(8)10/h3-4,6H,5H2,1-2H3,(H3,8,9,10)
InChIKeyBPVWRODPBBVFDK-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.03
Rot. Bonds3

About 4-methylpent-2-enylthiourea

4-methylpent-2-enylthiourea (PubChem CID 165175600) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-methylpent-2-enylthiourea.

Molecular Properties

Compound Name4-methylpent-2-enylthiourea
PubChem CID165175600
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name4-methylpent-2-enylthiourea
SMILESCC(C)C=CCNC(N)=S
InChIInChI=1S/C7H14N2S/c1-6(2)4-3-5-9-7(8)10/h3-4,6H,5H2,1-2H3,(H3,8,9,10)
InChIKeyBPVWRODPBBVFDK-UHFFFAOYSA-N
XLogP1.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.03
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

Methylallylisothioharnstoff
CID 53647511
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
Pent-2-enylthiourea
CID 53842268
Pent-3-enylthiourea
CID 53865750
[(E)-but-2-enyl]thiourea
CID 87238288
3-Ethylpent-2-enylthiourea
CID 87751961
[(E)-pent-3-enyl]thiourea
CID 88291536
[(E)-pent-2-enyl]thiourea
CID 88291614
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
Hex-2-enylthiourea
CID 154101068
6-Methylhept-2-enylthiourea
CID 165175586
(4-Methyl-3-propan-2-ylpent-2-enyl)thiourea
CID 165175589

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-enylthiourea?
The IUPAC name of 4-methylpent-2-enylthiourea (CID 165175600) is 4-methylpent-2-enylthiourea.
What is the SMILES notation for 4-methylpent-2-enylthiourea?
The canonical SMILES for 4-methylpent-2-enylthiourea is CC(C)C=CCNC(N)=S.
What is the InChIKey of 4-methylpent-2-enylthiourea?
The InChIKey is BPVWRODPBBVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-6(2)4-3-5-9-7(8)10/h3-4,6H,5H2,1-2H3,(H3,8,9,10).
What are the key properties of 4-methylpent-2-enylthiourea?
4-methylpent-2-enylthiourea has a molecular weight of 158.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-enylthiourea is sourced from PubChem (CID 165175600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).