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

C14H21N3O2S2 — CID 7945405

IUPAC1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCOCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C14H21N3O2S2/c1-9-3-4-11-10(7-9)8-12(21-11)13(18)16-17-14(20)15-5-6-19-2/h8-9H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1
InChIKeyPDNOVWMWLGYNME-VIFPVBQESA-N
MW327.48 g/mol
LogP1.63
Rot. Bonds4

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

1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (PubChem CID 7945405) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
PubChem CID7945405
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCOCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C14H21N3O2S2/c1-9-3-4-11-10(7-9)8-12(21-11)13(18)16-17-14(20)15-5-6-19-2/h8-9H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1
InChIKeyPDNOVWMWLGYNME-VIFPVBQESA-N
XLogP1.63
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.63
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-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
N-[2-(2-methoxyethylcarbamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46515162
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
CID 9095142
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
1-(2-fluorophenyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 9278230
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
1-(2-methoxyethyl)-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-6-oxopyridazine-3-carbohydrazide
CID 46656863

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (CID 7945405) is 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is COCCNC(=S)NNC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The InChIKey is PDNOVWMWLGYNME-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-9-3-4-11-10(7-9)8-12(21-11)13(18)16-17-14(20)15-5-6-19-2/h8-9H,3-7H2,1-2H3,(H,16,18)(H2,15,17,20)/t9-/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea has a molecular weight of 327.48 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 7945405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).