1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea

C10H16N2S — CID 59960034

IUPAC1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
SMILESC=C/C=C\C=C\CCNC(=S)NC
InChIInChI=1S/C10H16N2S/c1-3-4-5-6-7-8-9-12-10(13)11-2/h3-7H,1,8-9H2,2H3,(H2,11,12,13)/b5-4-,7-6+
InChIKeyBASSRDQNPPNKSL-SCFJQAPRSA-N
MW196.32 g/mol
LogP1.77
Rot. Bonds5

About 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea

1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea (PubChem CID 59960034) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
PubChem CID59960034
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
SMILESC=C/C=C\C=C\CCNC(=S)NC
InChIInChI=1S/C10H16N2S/c1-3-4-5-6-7-8-9-12-10(13)11-2/h3-7H,1,8-9H2,2H3,(H2,11,12,13)/b5-4-,7-6+
InChIKeyBASSRDQNPPNKSL-SCFJQAPRSA-N
XLogP1.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-N'-3-butenyl-thioharnstoff
CID 129888303
N,N'-di-(cyclohepta-2,4,6-trien-1-yl)thiourea
CID 134159645
Pent-2-enylthiourea
CID 53842268
Pent-3-enylthiourea
CID 53865750
[(E)-pent-3-enyl]thiourea
CID 88291536
[(E)-pent-2-enyl]thiourea
CID 88291614
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
1-Methyl-3-(2-methylidenepent-3-enyl)thiourea
CID 123490363
1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine
CID 123541630
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea?
The IUPAC name of 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea (CID 59960034) is 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea?
The canonical SMILES for 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea is C=C/C=C\C=C\CCNC(=S)NC.
What is the InChIKey of 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea?
The InChIKey is BASSRDQNPPNKSL-SCFJQAPRSA-N. The full InChI is InChI=1S/C10H16N2S/c1-3-4-5-6-7-8-9-12-10(13)11-2/h3-7H,1,8-9H2,2H3,(H2,11,12,13)/b5-4-,7-6+.
What are the key properties of 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea?
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea has a molecular weight of 196.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea is sourced from PubChem (CID 59960034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).