N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide

C17H18ClN3O3S — CID 3006462

IUPACN-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
SMILESCOc1cc(NC(=S)Nc2ccc(NC(C)=O)cc2)c(OC)cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25)
InChIKeyDZQICPIWBXZAFK-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.12
Rot. Bonds5

About N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide

N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 3006462) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
PubChem CID3006462
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC NameN-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
SMILESCOc1cc(NC(=S)Nc2ccc(NC(C)=O)cc2)c(OC)cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25)
InChIKeyDZQICPIWBXZAFK-UHFFFAOYSA-N
XLogP4.12
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.12
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

N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
CID 15954890
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
1-(4-acetylphenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 17270458
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide (CID 3006462) is N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide is COc1cc(NC(=S)Nc2ccc(NC(C)=O)cc2)c(OC)cc1Cl.
What is the InChIKey of N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is DZQICPIWBXZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25).
What are the key properties of N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 379.87 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 3006462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).