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

C16H23N3O2S2 — CID 16554084

IUPAC1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1
InChIInChI=1S/C16H23N3O2S2/c1-10-4-5-13-11(7-10)8-14(23-13)15(20)18-19-16(22)17-9-12-3-2-6-21-12/h8,10,12H,2-7,9H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyQENOPVAFJXPJCY-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.16
Rot. Bonds3

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

1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 16554084) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID16554084
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1
InChIInChI=1S/C16H23N3O2S2/c1-10-4-5-13-11(7-10)8-14(23-13)15(20)18-19-16(22)17-9-12-3-2-6-21-12/h8,10,12H,2-7,9H2,1H3,(H,18,20)(H2,17,19,22)
InChIKeyQENOPVAFJXPJCY-UHFFFAOYSA-N
XLogP2.16
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.16
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'}

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

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Related Compounds

5-ethyl-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17191117
1-Cyclopropyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 24687591
2-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide
CID 4607709
2-[(5-ethyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide
CID 4607711
2-[(5-methyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide
CID 4607795
2-{[5-methyl-4-(4-methylphenyl)thiophen-3-yl]carbonyl}-N-(tetrahydrofuran-2-ylmethyl)hydrazinecarbothioamide
CID 2957234
5-methyl-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17191141
1-Ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiourea
CID 25198770
2-[(5-propyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide
CID 2956997
1-[(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 16278042
2-[(5-isopropyl-3-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide
CID 4607794
N-(3-methoxypropyl)-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylcarbonyl)hydrazinecarbothioamide
CID 2209570

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 16554084) is 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is CC1CCc2sc(C(=O)NNC(=S)NCC3CCCO3)cc2C1.
What is the InChIKey of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QENOPVAFJXPJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-10-4-5-13-11(7-10)8-14(23-13)15(20)18-19-16(22)17-9-12-3-2-6-21-12/h8,10,12H,2-7,9H2,1H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 353.51 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 16554084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).