1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea

C17H19N3O2S — CID 27516597

IUPAC1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea
SMILESC[C@@H]1CCc2cc(C(=O)NNC(=O)Nc3ccccc3)sc2C1
InChIInChI=1S/C17H19N3O2S/c1-11-7-8-12-10-15(23-14(12)9-11)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyVFUQRAZUICZYDA-LLVKDONJSA-N
MW329.42 g/mol
LogP3.34
Rot. Bonds2

About 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea

1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea (PubChem CID 27516597) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea
PubChem CID27516597
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea
SMILESC[C@@H]1CCc2cc(C(=O)NNC(=O)Nc3ccccc3)sc2C1
InChIInChI=1S/C17H19N3O2S/c1-11-7-8-12-10-15(23-14(12)9-11)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyVFUQRAZUICZYDA-LLVKDONJSA-N
XLogP3.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 3852813
1-[3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-propan-2-ylurea
CID 46437745
(5S)-N-(4-bromophenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7946283
1-(4-methylphenyl)-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)urea
CID 17268199
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
(5R)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7750888
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 55506674
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 46511883
N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
CID 40792333

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea?
The IUPAC name of 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea (CID 27516597) is 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea is C[C@@H]1CCc2cc(C(=O)NNC(=O)Nc3ccccc3)sc2C1.
What is the InChIKey of 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea?
The InChIKey is VFUQRAZUICZYDA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-7-8-12-10-15(23-14(12)9-11)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1.
What are the key properties of 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea?
1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea has a molecular weight of 329.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-phenylurea is sourced from PubChem (CID 27516597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).