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

C14H21N3OS2 — CID 17373397

IUPAC1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCC1CCc2c(C(=O)NNC(=S)NC(C)C)csc2C1
InChIInChI=1S/C14H21N3OS2/c1-8(2)15-14(19)17-16-13(18)11-7-20-12-6-9(3)4-5-10(11)12/h7-9H,4-6H2,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyWDFBWZHWCVZPGY-UHFFFAOYSA-N
MW311.48 g/mol
LogP2.39
Rot. Bonds2

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

1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea (PubChem CID 17373397) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
PubChem CID17373397
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCC1CCc2c(C(=O)NNC(=S)NC(C)C)csc2C1
InChIInChI=1S/C14H21N3OS2/c1-8(2)15-14(19)17-16-13(18)11-7-20-12-6-9(3)4-5-10(11)12/h7-9H,4-6H2,1-3H3,(H,16,18)(H2,15,17,19)
InChIKeyWDFBWZHWCVZPGY-UHFFFAOYSA-N
XLogP2.39
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea (CID 17373397) is 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea is CC1CCc2c(C(=O)NNC(=S)NC(C)C)csc2C1.
What is the InChIKey of 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea?
The InChIKey is WDFBWZHWCVZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c1-8(2)15-14(19)17-16-13(18)11-7-20-12-6-9(3)4-5-10(11)12/h7-9H,4-6H2,1-3H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea?
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea has a molecular weight of 311.48 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 17373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).