2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H22BrN3O3S2 — CID 17051958

IUPAC2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C20H22BrN3O3S2/c1-10(2)27-14-8-7-11(21)9-13(14)18(26)23-20(28)24-19-16(17(22)25)12-5-3-4-6-15(12)29-19/h7-10H,3-6H2,1-2H3,(H2,22,25)(H2,23,24,26,28)
InChIKeyFACUGCWHZHKRTQ-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.40
Rot. Bonds5

About 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17051958) has the molecular formula C20H22BrN3O3S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17051958
Molecular FormulaC20H22BrN3O3S2
Molecular Weight496.45 g/mol
Exact Mass495.03
IUPAC Name2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C20H22BrN3O3S2/c1-10(2)27-14-8-7-11(21)9-13(14)18(26)23-20(28)24-19-16(17(22)25)12-5-3-4-6-15(12)29-19/h7-10H,3-6H2,1-2H3,(H2,22,25)(H2,23,24,26,28)
InChIKeyFACUGCWHZHKRTQ-UHFFFAOYSA-N
XLogP4.40
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051471
2-[(5-bromo-2-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17353192
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051461
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
methyl 2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17051132
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
5-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351003
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41242459
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371520

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17051958) is 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FACUGCWHZHKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S2/c1-10(2)27-14-8-7-11(21)9-13(14)18(26)23-20(28)24-19-16(17(22)25)12-5-3-4-6-15(12)29-19/h7-10H,3-6H2,1-2H3,(H2,22,25)(H2,23,24,26,28).
What are the key properties of 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).