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

C17H18ClN3O3S — CID 3003375

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

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

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 3003375) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
PubChem CID3003375
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-8-13(18)15(23-2)9-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25)
InChIKeyUNHWWIUGEDJUKR-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide (CID 3003375) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is UNHWWIUGEDJUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-10(22)19-11-4-6-12(7-5-11)20-17(25)21-14-8-13(18)15(23-2)9-16(14)24-3/h4-9H,1-3H3,(H,19,22)(H2,20,21,25).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(5-chloro-2,4-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-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 3003375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).