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

C16H25N3OS3 — CID 8790769

IUPAC1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=S)NCCCSC)cc2C1
InChIInChI=1S/C16H25N3OS3/c1-3-11-5-6-13-12(9-11)10-14(23-13)15(20)18-19-16(21)17-7-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m1/s1
InChIKeyZWHJNSSKPKNTPO-LLVKDONJSA-N
MW371.60 g/mol
LogP3.12
Rot. Bonds6

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

1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8790769) has the molecular formula C16H25N3OS3 and a molecular weight of 371.60 g/mol. Its IUPAC name is 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8790769
Molecular FormulaC16H25N3OS3
Molecular Weight371.60 g/mol
Exact Mass371.12
IUPAC Name1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=S)NCCCSC)cc2C1
InChIInChI=1S/C16H25N3OS3/c1-3-11-5-6-13-12(9-11)10-14(23-13)15(20)18-19-16(21)17-7-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m1/s1
InChIKeyZWHJNSSKPKNTPO-LLVKDONJSA-N
XLogP3.12
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
CID 9095142
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9101613
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
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42997988
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-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
[1-[2-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 42910370

Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8790769) is 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea is CC[C@@H]1CCc2sc(C(=O)NNC(=S)NCCCSC)cc2C1.
What is the InChIKey of 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is ZWHJNSSKPKNTPO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25N3OS3/c1-3-11-5-6-13-12(9-11)10-14(23-13)15(20)18-19-16(21)17-7-4-8-22-2/h10-11H,3-9H2,1-2H3,(H,18,20)(H2,17,19,21)/t11-/m1/s1.
What are the key properties of 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 371.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8790769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).