1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea

C10H18N2S — CID 123980171

IUPAC1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea
SMILESCCC=C(C)C=CCNC(=S)NC
InChIInChI=1S/C10H18N2S/c1-4-6-9(2)7-5-8-12-10(13)11-3/h5-7H,4,8H2,1-3H3,(H2,11,12,13)
InChIKeyDSJPVGLUGRRWQZ-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.99
Rot. Bonds4

About 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea

1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea (PubChem CID 123980171) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea
PubChem CID123980171
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea
SMILESCCC=C(C)C=CCNC(=S)NC
InChIInChI=1S/C10H18N2S/c1-4-6-9(2)7-5-8-12-10(13)11-3/h5-7H,4,8H2,1-3H3,(H2,11,12,13)
InChIKeyDSJPVGLUGRRWQZ-UHFFFAOYSA-N
XLogP1.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.99
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

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
[(2E,4Z)-3-(trifluoromethyl)hepta-2,4,6-trienyl]thiourea
CID 89167186
N,N'-di-(cyclohepta-2,4,6-trien-1-yl)thiourea
CID 134159645
N-methyl-N'-(4-methylene-1,5-cyclohexadien-1-yl)thiourea
CID 7315541
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
Pent-2-enylthiourea
CID 53842268
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
3-Ethylpent-2-enylthiourea
CID 87751961
[(E)-pent-2-enyl]thiourea
CID 88291614
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
N-methyl-N'-[(2Z)-4-methylpenta-2,4-dienyl]methanediamine
CID 121420145

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea?
The IUPAC name of 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea (CID 123980171) is 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea?
The canonical SMILES for 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea is CCC=C(C)C=CCNC(=S)NC.
What is the InChIKey of 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea?
The InChIKey is DSJPVGLUGRRWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-4-6-9(2)7-5-8-12-10(13)11-3/h5-7H,4,8H2,1-3H3,(H2,11,12,13).
What are the key properties of 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea?
1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea has a molecular weight of 198.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylhepta-2,4-dienyl)thiourea is sourced from PubChem (CID 123980171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).