N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C19H19N3O4S2 — CID 40654301

IUPACN-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1
InChIInChI=1S/C19H19N3O4S2/c1-9-2-4-11-14(6-9)28-18(15(11)16(20)23)22-19(27)21-17(24)10-3-5-12-13(7-10)26-8-25-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,23)(H2,21,22,24,27)/t9-/m0/s1
InChIKeyVZGNXQIHEUEEHD-VIFPVBQESA-N
MW417.51 g/mol
LogP2.83
Rot. Bonds3

About N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40654301) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID40654301
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1
InChIInChI=1S/C19H19N3O4S2/c1-9-2-4-11-14(6-9)28-18(15(11)16(20)23)22-19(27)21-17(24)10-3-5-12-13(7-10)26-8-25-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,23)(H2,21,22,24,27)/t9-/m0/s1
InChIKeyVZGNXQIHEUEEHD-VIFPVBQESA-N
XLogP2.83
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
(6S)-2-[(4-bromobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355197
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6S)-2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30581837
(6S)-2-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27528179
6-methyl-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22779534
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020347
(6S)-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30434927
(6R)-6-methyl-2-(methylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7830829

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 40654301) is N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C(N)=O)C1.
What is the InChIKey of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VZGNXQIHEUEEHD-VIFPVBQESA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-9-2-4-11-14(6-9)28-18(15(11)16(20)23)22-19(27)21-17(24)10-3-5-12-13(7-10)26-8-25-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,20,23)(H2,21,22,24,27)/t9-/m0/s1.
What are the key properties of N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40654301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).