1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

C17H17FN2O2S — CID 54386525

IUPAC1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESCc1cc(C#C[C@@H](C)N(O)C(N)=O)sc1Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2S/c1-11-9-15(8-3-12(2)20(22)17(19)21)23-16(11)10-13-4-6-14(18)7-5-13/h4-7,9,12,22H,10H2,1-2H3,(H2,19,21)/t12-/m1/s1
InChIKeyVDPSSGRIEIVLMW-GFCCVEGCSA-N
MW332.40 g/mol
LogP3.30
Rot. Bonds3

About 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 54386525) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
PubChem CID54386525
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESCc1cc(C#C[C@@H](C)N(O)C(N)=O)sc1Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2S/c1-11-9-15(8-3-12(2)20(22)17(19)21)23-16(11)10-13-4-6-14(18)7-5-13/h4-7,9,12,22H,10H2,1-2H3,(H2,19,21)/t12-/m1/s1
InChIKeyVDPSSGRIEIVLMW-GFCCVEGCSA-N
XLogP3.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-N-hydroxyacetamide
CID 58721788
1-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-1-hydroxyurea
CID 89098886
1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea
CID 19422130
5-[(4-fluorophenyl)methyl]-2-(3-oxobutan-2-ylamino)thiophene-3-carboxamide
CID 123182132
N-[(4-fluorophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 78771151
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
N,5-diethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methylthiophene-2-carboxamide
CID 18079934
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970111
5-[(4-fluorophenyl)methyl]-4-propan-2-yl-1,3-thiazol-2-amine
CID 62065016
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 24854745
3-[(4-fluorophenyl)methyl]-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82058990
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (CID 54386525) is 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is Cc1cc(C#C[C@@H](C)N(O)C(N)=O)sc1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is VDPSSGRIEIVLMW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-11-9-15(8-3-12(2)20(22)17(19)21)23-16(11)10-13-4-6-14(18)7-5-13/h4-7,9,12,22H,10H2,1-2H3,(H2,19,21)/t12-/m1/s1.
What are the key properties of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 332.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]-4-methylthiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 54386525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).