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

C17H25N3OS2 — CID 7945400

IUPAC1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=S)NC3CCCCC3)cc2C1
InChIInChI=1S/C17H25N3OS2/c1-11-7-8-14-12(9-11)10-15(23-14)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyXEPVTYJHFMFVSE-LLVKDONJSA-N
MW351.54 g/mol
LogP3.31
Rot. Bonds2

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

1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (PubChem CID 7945400) has the molecular formula C17H25N3OS2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
PubChem CID7945400
Molecular FormulaC17H25N3OS2
Molecular Weight351.54 g/mol
Exact Mass351.14
IUPAC Name1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=S)NC3CCCCC3)cc2C1
InChIInChI=1S/C17H25N3OS2/c1-11-7-8-14-12(9-11)10-15(23-14)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1
InChIKeyXEPVTYJHFMFVSE-LLVKDONJSA-N
XLogP3.31
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
[2-(cycloheptylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402608
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8726820
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(3R)-3-[[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 9090734
(5R)-N-(cyclohexylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430671
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
(5R)-N-(1-ethylpiperidin-4-yl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 27233300

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (CID 7945400) is 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is C[C@@H]1CCc2sc(C(=O)NNC(=S)NC3CCCCC3)cc2C1.
What is the InChIKey of 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The InChIKey is XEPVTYJHFMFVSE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N3OS2/c1-11-7-8-14-12(9-11)10-15(23-14)16(21)19-20-17(22)18-13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,19,21)(H2,18,20,22)/t11-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea has a molecular weight of 351.54 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 7945400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).