1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea

C12H17N3O2S3 — CID 7004560

IUPAC1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1sc(SC)c2c1CCC[C@@H]2O
InChIInChI=1S/C12H17N3O2S3/c1-13-12(18)15-14-10(17)9-6-4-3-5-7(16)8(6)11(19-2)20-9/h7,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18)/t7-/m0/s1
InChIKeyPZVYBAQHSGHMSG-ZETCQYMHSA-N
MW331.49 g/mol
LogP1.58
Rot. Bonds2

About 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea

1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea (PubChem CID 7004560) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea
PubChem CID7004560
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1sc(SC)c2c1CCC[C@@H]2O
InChIInChI=1S/C12H17N3O2S3/c1-13-12(18)15-14-10(17)9-6-4-3-5-7(16)8(6)11(19-2)20-9/h7,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18)/t7-/m0/s1
InChIKeyPZVYBAQHSGHMSG-ZETCQYMHSA-N
XLogP1.58
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea (CID 7004560) is 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)c1sc(SC)c2c1CCC[C@@H]2O.
What is the InChIKey of 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea?
The InChIKey is PZVYBAQHSGHMSG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-13-12(18)15-14-10(17)9-6-4-3-5-7(16)8(6)11(19-2)20-9/h7,16H,3-5H2,1-2H3,(H,14,17)(H2,13,15,18)/t7-/m0/s1.
What are the key properties of 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea?
1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea has a molecular weight of 331.49 g/mol, XLogP of 1.58, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 7004560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).