[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea

C15H26N6OS — CID 45242717

IUPAC[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCCN(C3CCSCC3)C2)nn1
InChIInChI=1S/C15H26N6OS/c16-15(22)17-8-13-11-21(19-18-13)10-12-2-1-5-20(9-12)14-3-6-23-7-4-14/h11-12,14H,1-10H2,(H3,16,17,22)
InChIKeyBMSRNCYDQILIPM-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.05
Rot. Bonds5

About [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea

[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea (PubChem CID 45242717) has the molecular formula C15H26N6OS and a molecular weight of 338.48 g/mol. Its IUPAC name is [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea
PubChem CID45242717
Molecular FormulaC15H26N6OS
Molecular Weight338.48 g/mol
Exact Mass338.19
IUPAC Name[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(CC2CCCN(C3CCSCC3)C2)nn1
InChIInChI=1S/C15H26N6OS/c16-15(22)17-8-13-11-21(19-18-13)10-12-2-1-5-20(9-12)14-3-6-23-7-4-14/h11-12,14H,1-10H2,(H3,16,17,22)
InChIKeyBMSRNCYDQILIPM-UHFFFAOYSA-N
XLogP1.05
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[(3S)-1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 29257050
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]triazol-4-yl]methylurea
CID 29254255
[1-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea
CID 28956509
[1-[[(3S)-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol
CID 31224091
3,5-dimethoxy-N-[[1-(thian-4-yl)piperidin-3-yl]methyl]benzamide
CID 45252489
[1-[[1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 154891493
(3R)-3-(bromomethyl)-1-(thian-4-yl)piperidine
CID 124908555
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154888381
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 67220007

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The IUPAC name of [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea (CID 45242717) is [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea is NC(=O)NCc1cn(CC2CCCN(C3CCSCC3)C2)nn1.
What is the InChIKey of [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The InChIKey is BMSRNCYDQILIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6OS/c16-15(22)17-8-13-11-21(19-18-13)10-12-2-1-5-20(9-12)14-3-6-23-7-4-14/h11-12,14H,1-10H2,(H3,16,17,22).
What are the key properties of [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea?
[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea has a molecular weight of 338.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea is sourced from PubChem (CID 45242717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).