[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea

C14H24N6OS2 — CID 29254255

IUPAC[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(C3CSCCSC3)CC2)nn1
InChIInChI=1S/C14H24N6OS2/c15-14(21)16-7-11-8-20(18-17-11)12-1-3-19(4-2-12)13-9-22-5-6-23-10-13/h8,12-13H,1-7,9-10H2,(H3,15,16,21)
InChIKeyCMZWEQSRIQNHKD-UHFFFAOYSA-N
MW356.52 g/mol
LogP0.93
Rot. Bonds4

About [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea

[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea (PubChem CID 29254255) has the molecular formula C14H24N6OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
PubChem CID29254255
Molecular FormulaC14H24N6OS2
Molecular Weight356.52 g/mol
Exact Mass356.15
IUPAC Name[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(C3CSCCSC3)CC2)nn1
InChIInChI=1S/C14H24N6OS2/c15-14(21)16-7-11-8-20(18-17-11)12-1-3-19(4-2-12)13-9-22-5-6-23-10-13/h8,12-13H,1-7,9-10H2,(H3,15,16,21)
InChIKeyCMZWEQSRIQNHKD-UHFFFAOYSA-N
XLogP0.93
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea?
The IUPAC name of [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea (CID 29254255) is [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea is NC(=O)NCc1cn(C2CCN(C3CSCCSC3)CC2)nn1.
What is the InChIKey of [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea?
The InChIKey is CMZWEQSRIQNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6OS2/c15-14(21)16-7-11-8-20(18-17-11)12-1-3-19(4-2-12)13-9-22-5-6-23-10-13/h8,12-13H,1-7,9-10H2,(H3,15,16,21).
What are the key properties of [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea?
[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea has a molecular weight of 356.52 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea is sourced from PubChem (CID 29254255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).