1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea

C14H16N2O2S2 — CID 95770892

IUPAC1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCC[S@](=O)c1ccccc1)NCc1cccs1
InChIInChI=1S/C14H16N2O2S2/c17-14(16-11-12-5-4-9-19-12)15-8-10-20(18)13-6-2-1-3-7-13/h1-7,9H,8,10-11H2,(H2,15,16,17)/t20-/m0/s1
InChIKeyVNBIRZNEKUIBOR-FQEVSTJZSA-N
MW308.43 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea

1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 95770892) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID95770892
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCC[S@](=O)c1ccccc1)NCc1cccs1
InChIInChI=1S/C14H16N2O2S2/c17-14(16-11-12-5-4-9-19-12)15-8-10-20(18)13-6-2-1-3-7-13/h1-7,9H,8,10-11H2,(H2,15,16,17)/t20-/m0/s1
InChIKeyVNBIRZNEKUIBOR-FQEVSTJZSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783464
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CID 16794949
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95351385
1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
CID 60530184
1-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125825
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
1-prop-2-enyl-3-(thiophen-2-ylmethyl)urea
CID 110706901
1-(thiophen-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)urea
CID 90498154

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea (CID 95770892) is 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCC[S@](=O)c1ccccc1)NCc1cccs1.
What is the InChIKey of 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is VNBIRZNEKUIBOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-14(16-11-12-5-4-9-19-12)15-8-10-20(18)13-6-2-1-3-7-13/h1-7,9H,8,10-11H2,(H2,15,16,17)/t20-/m0/s1.
What are the key properties of 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea?
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 308.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 95770892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).