1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea

C13H19BrN2O2S — CID 111504860

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESO=C(NCc1ccc(Br)s1)NCC1CCCC(O)C1
InChIInChI=1S/C13H19BrN2O2S/c14-12-5-4-11(19-12)8-16-13(18)15-7-9-2-1-3-10(17)6-9/h4-5,9-10,17H,1-3,6-8H2,(H2,15,16,18)
InChIKeyYWTZKNJTHFZUGZ-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.86
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea

1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea (PubChem CID 111504860) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
PubChem CID111504860
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
SMILESO=C(NCc1ccc(Br)s1)NCC1CCCC(O)C1
InChIInChI=1S/C13H19BrN2O2S/c14-12-5-4-11(19-12)8-16-13(18)15-7-9-2-1-3-10(17)6-9/h4-5,9-10,17H,1-3,6-8H2,(H2,15,16,18)
InChIKeyYWTZKNJTHFZUGZ-UHFFFAOYSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylthiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504805
N-[(5-bromothiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 43298343
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817149
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111619178
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504156
1-[(3-hydroxycyclohexyl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507631
cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol
CID 97322838
1-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-3-[(2-methyl-1,3-dihydroinden-2-yl)methyl]urea
CID 97147839
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504897
1-[(3-hydroxycyclohexyl)methyl]-3-[(2-piperidin-1-ylphenyl)methyl]urea
CID 75499728
N-[(5-bromothiophen-2-yl)methyl]cyclohexanecarboxamide
CID 32775478
cis-(1R,3S)-3-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319772

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea (CID 111504860) is 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea is O=C(NCc1ccc(Br)s1)NCC1CCCC(O)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
The InChIKey is YWTZKNJTHFZUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-12-5-4-11(19-12)8-16-13(18)15-7-9-2-1-3-10(17)6-9/h4-5,9-10,17H,1-3,6-8H2,(H2,15,16,18).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea?
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea has a molecular weight of 347.28 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea is sourced from PubChem (CID 111504860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).