1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea

C17H18FN3OS2 — CID 9278230

IUPAC1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESC[C@H]1CCc2sc(C(=O)NNC(=S)Nc3ccccc3F)cc2C1
InChIInChI=1S/C17H18FN3OS2/c1-10-6-7-14-11(8-10)9-15(24-14)16(22)20-21-17(23)19-13-5-3-2-4-12(13)18/h2-5,9-10H,6-8H2,1H3,(H,20,22)(H2,19,21,23)/t10-/m0/s1
InChIKeyCKAFMFILNSONQC-JTQLQIEISA-N
MW363.48 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea

1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (PubChem CID 9278230) has the molecular formula C17H18FN3OS2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
PubChem CID9278230
Molecular FormulaC17H18FN3OS2
Molecular Weight363.48 g/mol
Exact Mass363.09
IUPAC Name1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESC[C@H]1CCc2sc(C(=O)NNC(=S)Nc3ccccc3F)cc2C1
InChIInChI=1S/C17H18FN3OS2/c1-10-6-7-14-11(8-10)9-15(24-14)16(22)20-21-17(23)19-13-5-3-2-4-12(13)18/h2-5,9-10H,6-8H2,1H3,(H,20,22)(H2,19,21,23)/t10-/m0/s1
InChIKeyCKAFMFILNSONQC-JTQLQIEISA-N
XLogP3.64
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea with MolForge

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Related Compounds

2-fluoro-N-[2-methyl-5-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 55689775
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
N-[2-(dimethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43063972
N-[2-(1-hydroxyethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 110904718
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
N-[4-fluoro-3-(methanesulfonamido)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24685843
(5R)-N-(2-ethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7935040
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (CID 9278230) is 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is C[C@H]1CCc2sc(C(=O)NNC(=S)Nc3ccccc3F)cc2C1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The InChIKey is CKAFMFILNSONQC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN3OS2/c1-10-6-7-14-11(8-10)9-15(24-14)16(22)20-21-17(23)19-13-5-3-2-4-12(13)18/h2-5,9-10H,6-8H2,1H3,(H,20,22)(H2,19,21,23)/t10-/m0/s1.
What are the key properties of 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea has a molecular weight of 363.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 9278230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).