[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea

C12H18BrN3OS — CID 94190626

IUPAC[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCN(Cc2csc(Br)c2)C1
InChIInChI=1S/C12H18BrN3OS/c13-11-4-10(8-18-11)7-16-3-1-2-9(6-16)5-15-12(14)17/h4,8-9H,1-3,5-7H2,(H3,14,15,17)/t9-/m0/s1
InChIKeyGVVRAGVWLQSZGR-VIFPVBQESA-N
MW332.27 g/mol
LogP2.39
Rot. Bonds4

About [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea

[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea (PubChem CID 94190626) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea.

Molecular Properties

Compound Name[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea
PubChem CID94190626
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea
SMILESNC(=O)NC[C@@H]1CCCN(Cc2csc(Br)c2)C1
InChIInChI=1S/C12H18BrN3OS/c13-11-4-10(8-18-11)7-16-3-1-2-9(6-16)5-15-12(14)17/h4,8-9H,1-3,5-7H2,(H3,14,15,17)/t9-/m0/s1
InChIKeyGVVRAGVWLQSZGR-VIFPVBQESA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-amine
CID 102977244
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
1-[(5-bromothiophen-3-yl)methyl]azocane
CID 52623640
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
1-[(3R)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]imidazolidin-2-one
CID 94216420
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
[1-(4-aminothiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
CID 61300187
N'-[[1-[(3-ethenylphenyl)methyl]piperidin-3-yl]methyl]oxamide
CID 56714508
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea?
The IUPAC name of [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea (CID 94190626) is [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea.
What is the SMILES notation for [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea?
The canonical SMILES for [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea is NC(=O)NC[C@@H]1CCCN(Cc2csc(Br)c2)C1.
What is the InChIKey of [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea?
The InChIKey is GVVRAGVWLQSZGR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrN3OS/c13-11-4-10(8-18-11)7-16-3-1-2-9(6-16)5-15-12(14)17/h4,8-9H,1-3,5-7H2,(H3,14,15,17)/t9-/m0/s1.
What are the key properties of [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea?
[(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea has a molecular weight of 332.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(5-bromothiophen-3-yl)methyl]piperidin-3-yl]methylurea is sourced from PubChem (CID 94190626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).