2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide

C23H28ClN3O4S — CID 5174587

IUPAC2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-3-29-20-13-19(27-23(32)25-14-15-8-7-11-31-15)21(30-4-2)12-18(20)26-22(28)16-9-5-6-10-17(16)24/h5-6,9-10,12-13,15H,3-4,7-8,11,14H2,1-2H3,(H,26,28)(H2,25,27,32)
InChIKeyWVACEBXINUJEAD-UHFFFAOYSA-N
MW478.01 g/mol
LogP4.86
Rot. Bonds9

About 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide

2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide (PubChem CID 5174587) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
PubChem CID5174587
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
SMILESCCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-3-29-20-13-19(27-23(32)25-14-15-8-7-11-31-15)21(30-4-2)12-18(20)26-22(28)16-9-5-6-10-17(16)24/h5-6,9-10,12-13,15H,3-4,7-8,11,14H2,1-2H3,(H,26,28)(H2,25,27,32)
InChIKeyWVACEBXINUJEAD-UHFFFAOYSA-N
XLogP4.86
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 54.86
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

N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]acetamide
CID 1172906
N-[2,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]-3-methylbutanamide
CID 7120300
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
3-ethoxy-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 24506289
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide (CID 5174587) is 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide is CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide?
The InChIKey is WVACEBXINUJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-3-29-20-13-19(27-23(32)25-14-15-8-7-11-31-15)21(30-4-2)12-18(20)26-22(28)16-9-5-6-10-17(16)24/h5-6,9-10,12-13,15H,3-4,7-8,11,14H2,1-2H3,(H,26,28)(H2,25,27,32).
What are the key properties of 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide?
2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide has a molecular weight of 478.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 5174587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).