[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea

C16H16N2OS — CID 66833621

IUPAC[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
SMILESC[C@@H](C#Cc1ccc(Cc2ccccc2)s1)NC(N)=O
InChIInChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1
InChIKeyXRXFSKOKCIPNGH-LBPRGKRZSA-N
MW284.38 g/mol
LogP2.75
Rot. Bonds3

About [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea

[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea (PubChem CID 66833621) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea.

Molecular Properties

Compound Name[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
PubChem CID66833621
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
SMILESC[C@@H](C#Cc1ccc(Cc2ccccc2)s1)NC(N)=O
InChIInChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1
InChIKeyXRXFSKOKCIPNGH-LBPRGKRZSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Cox/5-LO-IN-1
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N-{3-[5-(4-fluorobenzyl)thien-2-yl]prop-2-ynyl}-N-hydroxyurea
CID 10542532
1-[2-(Dimethylamino)-3-phenylpropyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
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1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
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1-(3-Phenylpropyl)-3-(2-thiophen-2-ylethyl)urea
CID 47134017
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 124186392
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 124186750
1-[2-(Dimethylamino)-3-phenylpropyl]-3-(2-methyl-1-thiophen-3-ylpropan-2-yl)urea
CID 124186766
1-[2-(Dimethylamino)-3-phenylpropyl]-3-(2-thiophen-3-ylethyl)urea
CID 124186789
dimethyl-[(2R)-1-phenyl-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]azanium
CID 141643462

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea?
The IUPAC name of [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea (CID 66833621) is [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea.
What is the SMILES notation for [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea?
The canonical SMILES for [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea is C[C@@H](C#Cc1ccc(Cc2ccccc2)s1)NC(N)=O.
What is the InChIKey of [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea?
The InChIKey is XRXFSKOKCIPNGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12(18-16(17)19)7-8-14-9-10-15(20-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,11H2,1H3,(H3,17,18,19)/t12-/m0/s1.
What are the key properties of [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea?
[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea has a molecular weight of 284.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea is sourced from PubChem (CID 66833621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).