1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea

C12H16N2O2S — CID 126852021

IUPAC1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea
SMILESO=C(NCC1(O)C=CCCC1)Nc1cccs1
InChIInChI=1S/C12H16N2O2S/c15-11(14-10-5-4-8-17-10)13-9-12(16)6-2-1-3-7-12/h2,4-6,8,16H,1,3,7,9H2,(H2,13,14,15)
InChIKeyXAPOFDBTOXRCEQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.34
Rot. Bonds3

About 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea

1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea (PubChem CID 126852021) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea
PubChem CID126852021
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea
SMILESO=C(NCC1(O)C=CCCC1)Nc1cccs1
InChIInChI=1S/C12H16N2O2S/c15-11(14-10-5-4-8-17-10)13-9-12(16)6-2-1-3-7-12/h2,4-6,8,16H,1,3,7,9H2,(H2,13,14,15)
InChIKeyXAPOFDBTOXRCEQ-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-(3-methylphenyl)urea
CID 126852023
1-[(4-bromophenyl)methyl]-3-thiophen-2-ylurea
CID 108889261
1-(2-hydroxypropyl)-3-thiophen-2-ylurea
CID 117235204
1-[3-(dimethylamino)propyl]-3-thiophen-2-ylurea
CID 110706816
1-(2,2-difluoro-3,3-dimethylbutyl)-3-thiophen-2-ylurea
CID 58044673
1-(2-hydroxy-2-phenylethyl)-3-thiophen-2-ylurea
CID 2812623
1-[(2S)-2-hydroxy-2-phenylethyl]-3-thiophen-2-ylurea
CID 6930537
thiophen-2-ylcarbamic acid
CID 19432670
1-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-3-thiophen-2-ylurea
CID 95367303
1-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
CID 95986779
1-[3-(diethylamino)propyl]-3-thiophen-2-ylurea
CID 108889188
N-thiophen-2-ylcarbamate
CID 19956166

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea (CID 126852021) is 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea is O=C(NCC1(O)C=CCCC1)Nc1cccs1.
What is the InChIKey of 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea?
The InChIKey is XAPOFDBTOXRCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-11(14-10-5-4-8-17-10)13-9-12(16)6-2-1-3-7-12/h2,4-6,8,16H,1,3,7,9H2,(H2,13,14,15).
What are the key properties of 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea?
1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea has a molecular weight of 252.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohex-2-en-1-yl)methyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 126852021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).