1-methyl-1-pent-2-enylthiourea

C7H14N2S — CID 165175596

IUPAC1-methyl-1-pent-2-enylthiourea
SMILESCCC=CCN(C)C(N)=S
InChIInChI=1S/C7H14N2S/c1-3-4-5-6-9(2)7(8)10/h4-5H,3,6H2,1-2H3,(H2,8,10)
InChIKeyZEHHAJZGXGCTHA-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.13
Rot. Bonds3

About 1-methyl-1-pent-2-enylthiourea

1-methyl-1-pent-2-enylthiourea (PubChem CID 165175596) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-methyl-1-pent-2-enylthiourea.

Molecular Properties

Compound Name1-methyl-1-pent-2-enylthiourea
PubChem CID165175596
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name1-methyl-1-pent-2-enylthiourea
SMILESCCC=CCN(C)C(N)=S
InChIInChI=1S/C7H14N2S/c1-3-4-5-6-9(2)7(8)10/h4-5H,3,6H2,1-2H3,(H2,8,10)
InChIKeyZEHHAJZGXGCTHA-UHFFFAOYSA-N
XLogP1.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.13
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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Related Compounds

3,6-dihydro-2H-pyridine-1-carbothioamide
CID 5110820
N-Methyl-N-prop-2-en-1-ylthiourea
CID 21570611
Pent-2-enylthiourea
CID 53842268
Pent-3-enylthiourea
CID 53865750
[(E)-pent-3-enyl]thiourea
CID 88291536
[(E)-pent-2-enyl]thiourea
CID 88291614
[Methyl(prop-2-enyl)carbamothioyl]azanium
CID 136404057
Hex-2-enylthiourea
CID 154101068
1-Ethyl-1-hex-2-enylthiourea
CID 165175591
1-Ethyl-1-(4-methylpent-2-enyl)thiourea
CID 165175592
4-Methylpent-2-enylthiourea
CID 165175600
1-But-2-enyl-1-methylthiourea
CID 174541646

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-pent-2-enylthiourea?
The IUPAC name of 1-methyl-1-pent-2-enylthiourea (CID 165175596) is 1-methyl-1-pent-2-enylthiourea.
What is the SMILES notation for 1-methyl-1-pent-2-enylthiourea?
The canonical SMILES for 1-methyl-1-pent-2-enylthiourea is CCC=CCN(C)C(N)=S.
What is the InChIKey of 1-methyl-1-pent-2-enylthiourea?
The InChIKey is ZEHHAJZGXGCTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-3-4-5-6-9(2)7(8)10/h4-5H,3,6H2,1-2H3,(H2,8,10).
What are the key properties of 1-methyl-1-pent-2-enylthiourea?
1-methyl-1-pent-2-enylthiourea has a molecular weight of 158.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-pent-2-enylthiourea is sourced from PubChem (CID 165175596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).