1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea

C12H18N2O2S2 — CID 111618538

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
SMILESO=C(NCCc1ccsc1)NCC1(O)CCSC1
InChIInChI=1S/C12H18N2O2S2/c15-11(13-4-1-10-2-5-17-7-10)14-8-12(16)3-6-18-9-12/h2,5,7,16H,1,3-4,6,8-9H2,(H2,13,14,15)
InChIKeyIPDDCYZGBCHUGP-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.46
Rot. Bonds5

About 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea

1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea (PubChem CID 111618538) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
PubChem CID111618538
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
SMILESO=C(NCCc1ccsc1)NCC1(O)CCSC1
InChIInChI=1S/C12H18N2O2S2/c15-11(13-4-1-10-2-5-17-7-10)14-8-12(16)3-6-18-9-12/h2,5,7,16H,1,3-4,6,8-9H2,(H2,13,14,15)
InChIKeyIPDDCYZGBCHUGP-UHFFFAOYSA-N
XLogP1.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
1-(aminomethyl)-N-(2-thiophen-3-ylethyl)cyclobutane-1-carboxamide
CID 115448466
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614647
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
CID 111618840
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
3-amino-3-hydroxyimino-N-(2-thiophen-3-ylethyl)propanamide
CID 61475450
1-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-3-ylethyl)urea;N-methylmethanamine
CID 145230148

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea (CID 111618538) is 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea is O=C(NCCc1ccsc1)NCC1(O)CCSC1.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea?
The InChIKey is IPDDCYZGBCHUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c15-11(13-4-1-10-2-5-17-7-10)14-8-12(16)3-6-18-9-12/h2,5,7,16H,1,3-4,6,8-9H2,(H2,13,14,15).
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea?
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 286.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 111618538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).