S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

C21H25ClN2O4S — CID 56529828

IUPACS-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC
InChIInChI=1S/C21H25ClN2O4S/c1-5-11-28-19-17(22)12-14(13-18(19)27-6-2)20(25)23-15-7-9-16(10-8-15)29-21(26)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyIUMMBJURBCZQRZ-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.55
Rot. Bonds8

About S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529828) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529828
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC NameS-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC
InChIInChI=1S/C21H25ClN2O4S/c1-5-11-28-19-17(22)12-14(13-18(19)27-6-2)20(25)23-15-7-9-16(10-8-15)29-21(26)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyIUMMBJURBCZQRZ-UHFFFAOYSA-N
XLogP5.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-4-propoxybenzamide
CID 55658078
3-chloro-5-ethoxy-N-(4-ethoxy-3-methoxyphenyl)-4-propoxybenzamide
CID 9102560
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
3-chloro-N-(3,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26694948
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
3-chloro-5-ethoxy-N-(3-methoxyphenyl)-4-propoxybenzamide
CID 3610784
3-chloro-5-ethoxy-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-4-propoxybenzamide
CID 55484306
3-chloro-5-ethoxy-N-(2-oxochromen-6-yl)-4-propoxybenzamide
CID 52688828
3-chloro-5-ethoxy-4-propoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55483903
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-chloro-N-(5-chloro-2-pyridinyl)-5-ethoxy-4-propoxybenzamide
CID 34135714

Frequently Asked Questions

What is the IUPAC name of S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56529828) is S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is CCCOc1c(Cl)cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)cc1OCC.
What is the InChIKey of S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IUMMBJURBCZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-5-11-28-19-17(22)12-14(13-18(19)27-6-2)20(25)23-15-7-9-16(10-8-15)29-21(26)24(3)4/h7-10,12-13H,5-6,11H2,1-4H3,(H,23,25).
What are the key properties of S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 436.96 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).