1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea

C17H19N3O2S2 — CID 18871810

IUPAC1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H19N3O2S2/c1-22-14-8-4-3-7-13(14)18-17(23)20-19-16(21)12-10-24-15-9-5-2-6-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyVXVPADGYUMLBLJ-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea

1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea (PubChem CID 18871810) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
PubChem CID18871810
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H19N3O2S2/c1-22-14-8-4-3-7-13(14)18-17(23)20-19-16(21)12-10-24-15-9-5-2-6-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyVXVPADGYUMLBLJ-UHFFFAOYSA-N
XLogP3.27
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 748470
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 4632647
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881828
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1245385
N-[2-[(propan-2-ylideneamino)carbamoyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5262681
methyl 6-methyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3256829
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987740
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55639644

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea (CID 18871810) is 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea is COc1ccccc1NC(=S)NNC(=O)c1csc2c1CCCC2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea?
The InChIKey is VXVPADGYUMLBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-22-14-8-4-3-7-13(14)18-17(23)20-19-16(21)12-10-24-15-9-5-2-6-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea?
1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea has a molecular weight of 361.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiourea is sourced from PubChem (CID 18871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).