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

C17H25N3O2S2 — CID 9101613

IUPAC1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2C1
InChIInChI=1S/C17H25N3O2S2/c1-2-11-5-6-14-12(8-11)9-15(24-14)16(21)19-20-17(23)18-10-13-4-3-7-22-13/h9,11,13H,2-8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13+/m0/s1
InChIKeyVLXIWWWCXHZMOL-WCQYABFASA-N
MW367.54 g/mol
LogP2.55
Rot. Bonds4

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

1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9101613) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9101613
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2C1
InChIInChI=1S/C17H25N3O2S2/c1-2-11-5-6-14-12(8-11)9-15(24-14)16(21)19-20-17(23)18-10-13-4-3-7-22-13/h9,11,13H,2-8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13+/m0/s1
InChIKeyVLXIWWWCXHZMOL-WCQYABFASA-N
XLogP2.55
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8790769
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
(5R)-5-ethyl-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900231

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9101613) is 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CC[C@H]1CCc2sc(C(=O)NNC(=S)NC[C@H]3CCCO3)cc2C1.
What is the InChIKey of 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VLXIWWWCXHZMOL-WCQYABFASA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-2-11-5-6-14-12(8-11)9-15(24-14)16(21)19-20-17(23)18-10-13-4-3-7-22-13/h9,11,13H,2-8,10H2,1H3,(H,19,21)(H2,18,20,23)/t11-,13+/m0/s1.
What are the key properties of 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 367.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9101613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).