N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide

C19H16ClN3O3S2 — CID 4957790

IUPACN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H16ClN3O3S2/c1-2-26-12-7-5-6-11(10-12)17(24)21-19(27)23-22-18(25)16-15(20)13-8-3-4-9-14(13)28-16/h3-10H,2H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBBBFRELNURNDNV-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.90
Rot. Bonds4

About N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide

N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957790) has the molecular formula C19H16ClN3O3S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957790
Molecular FormulaC19H16ClN3O3S2
Molecular Weight433.94 g/mol
Exact Mass433.03
IUPAC NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C19H16ClN3O3S2/c1-2-26-12-7-5-6-11(10-12)17(24)21-19(27)23-22-18(25)16-15(20)13-8-3-4-9-14(13)28-16/h3-10H,2H2,1H3,(H,22,25)(H2,21,23,24,27)
InChIKeyBBBFRELNURNDNV-UHFFFAOYSA-N
XLogP3.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.90
H-Bond Donors ≤ 53
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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Related Compounds

3-chloro-N'-[3-(2-methylpropoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 17140420
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178
5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
CID 17350573
3-chloro-N-(2,5-diethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 34739145
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4957776
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide (CID 4957790) is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is BBBFRELNURNDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S2/c1-2-26-12-7-5-6-11(10-12)17(24)21-19(27)23-22-18(25)16-15(20)13-8-3-4-9-14(13)28-16/h3-10H,2H2,1H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide?
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 433.94 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4957790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).