1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol

C18H37N3S3 — CID 3037708

IUPAC1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol
SMILESCC(C)(S)CN1/C=C\N(CC(C)(C)S)CCN(CC(C)(C)S)CC1
InChIInChI=1S/C18H37N3S3/c1-16(2,22)13-19-7-9-20(14-17(3,4)23)11-12-21(10-8-19)15-18(5,6)24/h7,9,22-24H,8,10-15H2,1-6H3/b9-7-
InChIKeyXMQSRTKNEZURPE-CLFYSBASSA-N
MW391.72 g/mol
LogP3.50
Rot. Bonds6

About 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol

1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol (PubChem CID 3037708) has the molecular formula C18H37N3S3 and a molecular weight of 391.72 g/mol. Its IUPAC name is 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol
PubChem CID3037708
Molecular FormulaC18H37N3S3
Molecular Weight391.72 g/mol
Exact Mass391.21
IUPAC Name1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol
SMILESCC(C)(S)CN1/C=C\N(CC(C)(C)S)CCN(CC(C)(C)S)CC1
InChIInChI=1S/C18H37N3S3/c1-16(2,22)13-19-7-9-20(14-17(3,4)23)11-12-21(10-8-19)15-18(5,6)24/h7,9,22-24H,8,10-15H2,1-6H3/b9-7-
InChIKeyXMQSRTKNEZURPE-CLFYSBASSA-N
XLogP3.50
TPSA9.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.72
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol?
The IUPAC name of 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol (CID 3037708) is 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol is CC(C)(S)CN1/C=C\N(CC(C)(C)S)CCN(CC(C)(C)S)CC1.
What is the InChIKey of 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol?
The InChIKey is XMQSRTKNEZURPE-CLFYSBASSA-N. The full InChI is InChI=1S/C18H37N3S3/c1-16(2,22)13-19-7-9-20(14-17(3,4)23)11-12-21(10-8-19)15-18(5,6)24/h7,9,22-24H,8,10-15H2,1-6H3/b9-7-.
What are the key properties of 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol?
1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol has a molecular weight of 391.72 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8Z)-1,7-bis(2-methyl-2-sulfanylpropyl)-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]-2-methylpropane-2-thiol is sourced from PubChem (CID 3037708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).