6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione

C21H40N4S2 — CID 57237204

IUPAC6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESCCCCCCCCC=CCCCCCCCCNC1=NCN(S)C(=S)N1
InChIInChI=1S/C21H40N4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-23-19-25(27)21(26)24-20/h9-10,27H,2-8,11-19H2,1H3,(H2,22,23,24,26)
InChIKeyJAFSAALZRANVDN-UHFFFAOYSA-N
MW412.71 g/mol
LogP5.96
Rot. Bonds16

About 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione

6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione (PubChem CID 57237204) has the molecular formula C21H40N4S2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione
PubChem CID57237204
Molecular FormulaC21H40N4S2
Molecular Weight412.71 g/mol
Exact Mass412.27
IUPAC Name6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione
SMILESCCCCCCCCC=CCCCCCCCCNC1=NCN(S)C(=S)N1
InChIInChI=1S/C21H40N4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-23-19-25(27)21(26)24-20/h9-10,27H,2-8,11-19H2,1H3,(H2,22,23,24,26)
InChIKeyJAFSAALZRANVDN-UHFFFAOYSA-N
XLogP5.96
TPSA39.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N-[(Z)-octadec-9-enyl]hydroxylamine
CID 87125672
N-hexyl-4,5-dihydro-1H-imidazol-2-amine
CID 71402010
[[(Z)-octadec-9-enyl]amino]methanol
CID 143220768
(12Z,15Z)-N-[(11Z,14Z)-icosa-11,14-dienyl]henicosa-12,15-dien-1-amine
CID 129018541
(E)-hexacos-10-ene
CID 22172169
(Z)-tricos-11-ene
CID 5356790
(Z)-heptacos-11-ene
CID 56936074
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione?
The IUPAC name of 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione (CID 57237204) is 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione.
What is the SMILES notation for 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione?
The canonical SMILES for 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione is CCCCCCCCC=CCCCCCCCCNC1=NCN(S)C(=S)N1.
What is the InChIKey of 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione?
The InChIKey is JAFSAALZRANVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20-23-19-25(27)21(26)24-20/h9-10,27H,2-8,11-19H2,1H3,(H2,22,23,24,26).
What are the key properties of 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione?
6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione has a molecular weight of 412.71 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octadec-9-enylamino)-3-sulfanyl-1,4-dihydro-1,3,5-triazine-2-thione is sourced from PubChem (CID 57237204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).