N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide

C16H26N2S — CID 130413283

IUPACN-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide
SMILESC/C=C\C=C/CCNC/C(C)=C(\C=C/CC)NC=S
InChIInChI=1S/C16H26N2S/c1-4-6-8-9-10-12-17-13-15(3)16(18-14-19)11-7-5-2/h4,6-9,11,14,17H,5,10,12-13H2,1-3H3,(H,18,19)/b6-4-,9-8-,11-7-,16-15+
InChIKeyMCPZDYZQUCZOKW-FKUKURPBSA-N
MW278.47 g/mol
LogP3.89
Rot. Bonds10

About N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide

N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide (PubChem CID 130413283) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide
PubChem CID130413283
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC NameN-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide
SMILESC/C=C\C=C/CCNC/C(C)=C(\C=C/CC)NC=S
InChIInChI=1S/C16H26N2S/c1-4-6-8-9-10-12-17-13-15(3)16(18-14-19)11-7-5-2/h4,6-9,11,14,17H,5,10,12-13H2,1-3H3,(H,18,19)/b6-4-,9-8-,11-7-,16-15+
InChIKeyMCPZDYZQUCZOKW-FKUKURPBSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide?
The IUPAC name of N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide (CID 130413283) is N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide.
What is the SMILES notation for N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide?
The canonical SMILES for N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide is C/C=C\C=C/CCNC/C(C)=C(\C=C/CC)NC=S.
What is the InChIKey of N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide?
The InChIKey is MCPZDYZQUCZOKW-FKUKURPBSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-6-8-9-10-12-17-13-15(3)16(18-14-19)11-7-5-2/h4,6-9,11,14,17H,5,10,12-13H2,1-3H3,(H,18,19)/b6-4-,9-8-,11-7-,16-15+.
What are the key properties of N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide?
N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide has a molecular weight of 278.47 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-[[(3Z,5Z)-hepta-3,5-dienyl]amino]-2-methylhepta-2,4-dien-3-yl]methanethioamide is sourced from PubChem (CID 130413283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).