N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide

C25H32N2O4S3 — CID 101374122

IUPACN-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
SMILESCCN(CCO)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CCO)cc2)cc1
InChIInChI=1S/C25H32N2O4S3/c1-3-26(13-15-28)23(30)21-9-5-19(6-10-21)17-33-25(32)34-18-20-7-11-22(12-8-20)24(31)27(4-2)14-16-29/h5-12,28-29H,3-4,13-18H2,1-2H3
InChIKeyFGVWDNVWHLESAV-UHFFFAOYSA-N
MW520.74 g/mol
LogP4.05
Rot. Bonds12

About N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide

N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 101374122) has the molecular formula C25H32N2O4S3 and a molecular weight of 520.74 g/mol. Its IUPAC name is N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
PubChem CID101374122
Molecular FormulaC25H32N2O4S3
Molecular Weight520.74 g/mol
Exact Mass520.15
IUPAC NameN-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
SMILESCCN(CCO)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CCO)cc2)cc1
InChIInChI=1S/C25H32N2O4S3/c1-3-26(13-15-28)23(30)21-9-5-19(6-10-21)17-33-25(32)34-18-20-7-11-22(12-8-20)24(31)27(4-2)14-16-29/h5-12,28-29H,3-4,13-18H2,1-2H3
InChIKeyFGVWDNVWHLESAV-UHFFFAOYSA-N
XLogP4.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.74
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085
4-(chloromethyl)-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60948392
N-(2-hydroxyethyl)-4-(methylsulfanylmethyl)-N-propylbenzamide
CID 60656648
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
N,4-diethyl-N-(3-hydroxypropyl)benzamide
CID 115771638
N-ethyl-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 39245676
N-ethyl-N-(2-hydroxyethyl)-4-methylsulfinylbenzamide
CID 78855550
N-(2-hydroxyethyl)-4-(hydroxymethyl)-N-propylbenzamide
CID 61425097
4-butyl-N-ethyl-N-(3-hydroxypropyl)benzamide
CID 115772047
N-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60682298
N-ethyl-N-(2-hydroxyethyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 110890200
N-ethyl-N-(2-hydroxyethyl)pyridazine-4-carboxamide
CID 115769350

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide (CID 101374122) is N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide is CCN(CCO)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CCO)cc2)cc1.
What is the InChIKey of N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is FGVWDNVWHLESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S3/c1-3-26(13-15-28)23(30)21-9-5-19(6-10-21)17-33-25(32)34-18-20-7-11-22(12-8-20)24(31)27(4-2)14-16-29/h5-12,28-29H,3-4,13-18H2,1-2H3.
What are the key properties of N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide?
N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 520.74 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 101374122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).