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

C13H18ClN3O3S — CID 3846042

IUPACN-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1cc(NC(=S)NCCNC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-8(18)15-4-5-16-13(21)17-10-7-11(19-2)9(14)6-12(10)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)(H2,16,17,21)
InChIKeyKVEUSQGMKQPDSE-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.78
Rot. Bonds6

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

N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 3846042) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID3846042
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC NameN-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1cc(NC(=S)NCCNC(C)=O)c(OC)cc1Cl
InChIInChI=1S/C13H18ClN3O3S/c1-8(18)15-4-5-16-13(21)17-10-7-11(19-2)9(14)6-12(10)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)(H2,16,17,21)
InChIKeyKVEUSQGMKQPDSE-UHFFFAOYSA-N
XLogP1.78
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
2-acetamido-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 110687101
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
1-(4-chloro-2,5-dimethoxyphenyl)-3-(methoxymethyl)urea
CID 110676079

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 3846042) is N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1cc(NC(=S)NCCNC(C)=O)c(OC)cc1Cl.
What is the InChIKey of N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is KVEUSQGMKQPDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-8(18)15-4-5-16-13(21)17-10-7-11(19-2)9(14)6-12(10)20-3/h6-7H,4-5H2,1-3H3,(H,15,18)(H2,16,17,21).
What are the key properties of N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide?
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 331.83 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 3846042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).