1-methyl-3-(2-methylidenepent-3-enyl)thiourea

C8H14N2S — CID 123490363

IUPAC1-methyl-3-(2-methylidenepent-3-enyl)thiourea
SMILESC=C(C=CC)CNC(=S)NC
InChIInChI=1S/C8H14N2S/c1-4-5-7(2)6-10-8(11)9-3/h4-5H,2,6H2,1,3H3,(H2,9,10,11)
InChIKeyJMXSAAWPKQDRIT-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.21
Rot. Bonds3

About 1-methyl-3-(2-methylidenepent-3-enyl)thiourea

1-methyl-3-(2-methylidenepent-3-enyl)thiourea (PubChem CID 123490363) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-methyl-3-(2-methylidenepent-3-enyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylidenepent-3-enyl)thiourea
PubChem CID123490363
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name1-methyl-3-(2-methylidenepent-3-enyl)thiourea
SMILESC=C(C=CC)CNC(=S)NC
InChIInChI=1S/C8H14N2S/c1-4-5-7(2)6-10-8(11)9-3/h4-5H,2,6H2,1,3H3,(H2,9,10,11)
InChIKeyJMXSAAWPKQDRIT-UHFFFAOYSA-N
XLogP1.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
(2E,4Z)-N-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienethioamide
CID 129262502
2-ethenyl-1-N'-[(Z,2E)-2-ethylidenepent-3-enyl]-1-N-methylbuta-1,3-diene-1,1-diamine
CID 129272968
N,4-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131129978
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
[(3Z)-2-methylidenehexa-3,5-dienyl]thiourea
CID 143608767
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienethioamide
CID 143634493
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
CID 143969045

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylidenepent-3-enyl)thiourea?
The IUPAC name of 1-methyl-3-(2-methylidenepent-3-enyl)thiourea (CID 123490363) is 1-methyl-3-(2-methylidenepent-3-enyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-methylidenepent-3-enyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-methylidenepent-3-enyl)thiourea is C=C(C=CC)CNC(=S)NC.
What is the InChIKey of 1-methyl-3-(2-methylidenepent-3-enyl)thiourea?
The InChIKey is JMXSAAWPKQDRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-4-5-7(2)6-10-8(11)9-3/h4-5H,2,6H2,1,3H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-(2-methylidenepent-3-enyl)thiourea?
1-methyl-3-(2-methylidenepent-3-enyl)thiourea has a molecular weight of 170.28 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylidenepent-3-enyl)thiourea is sourced from PubChem (CID 123490363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).