N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide

C20H23ClN4O2S — CID 15954898

IUPACN-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(OC3CCN(C)C3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-13(26)22-14-3-5-15(6-4-14)23-20(28)24-16-7-8-19(18(21)11-16)27-17-9-10-25(2)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,26)(H2,23,24,28)
InChIKeySXPLSYRTGBXNSW-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.19
Rot. Bonds5

About N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954898) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954898
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC NameN-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)Nc2ccc(OC3CCN(C)C3)c(Cl)c2)cc1
InChIInChI=1S/C20H23ClN4O2S/c1-13(26)22-14-3-5-15(6-4-14)23-20(28)24-16-7-8-19(18(21)11-16)27-17-9-10-25(2)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,26)(H2,23,24,28)
InChIKeySXPLSYRTGBXNSW-UHFFFAOYSA-N
XLogP4.19
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
CID 172837352
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
N-[4-[[4-[(1-benzylpiperidin-4-yl)amino]-3-chlorophenyl]carbamothioylamino]phenyl]acetamide
CID 15954891
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
O-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]hydroxylamine
CID 117395405
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide (CID 15954898) is N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)Nc2ccc(OC3CCN(C)C3)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is SXPLSYRTGBXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13(26)22-14-3-5-15(6-4-14)23-20(28)24-16-7-8-19(18(21)11-16)27-17-9-10-25(2)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,26)(H2,23,24,28).
What are the key properties of N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).