1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate

C10H12Cl2N2OS — CID 174677651

IUPAC1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate
SMILESClc1cccc(Cl)c1.[H]/N=C(/NC(C)=O)SC
InChIInChI=1S/C6H4Cl2.C4H8N2OS/c7-5-2-1-3-6(8)4-5;1-3(7)6-4(5)8-2/h1-4H;1-2H3,(H2,5,6,7)
InChIKeyZKBTWCAIXZVHRO-UHFFFAOYSA-N
MW279.19 g/mol
LogP3.41
Rot. Bonds

About 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate

1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate (PubChem CID 174677651) has the molecular formula C10H12Cl2N2OS and a molecular weight of 279.19 g/mol. Its IUPAC name is 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate.

Molecular Properties

Compound Name1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate
PubChem CID174677651
Molecular FormulaC10H12Cl2N2OS
Molecular Weight279.19 g/mol
Exact Mass278.00
IUPAC Name1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate
SMILESClc1cccc(Cl)c1.[H]/N=C(/NC(C)=O)SC
InChIInChI=1S/C6H4Cl2.C4H8N2OS/c7-5-2-1-3-6(8)4-5;1-3(7)6-4(5)8-2/h1-4H;1-2H3,(H2,5,6,7)
InChIKeyZKBTWCAIXZVHRO-UHFFFAOYSA-N
XLogP3.41
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
methyl 3-chlorobenzenecarboximidothioate;hydroiodide
CID 134101984
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
1-(3-chlorophenyl)ethanimine;hydrate
CID 162337384
N'-(3-acetamidophenyl)-N-(3-chlorophenyl)oxamide
CID 108516501
2-(3-chlorobenzoyl)-3,3-bis(methylsulfanyl)prop-2-enoic acid
CID 170873580
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
1,3-dichlorobenzene;sulfanol
CID 174381890
1,3-dichlorobenzene;2-fluoroacetic acid;N-methylmethanamine
CID 174957029
azane;1,3-dichlorobenzene
CID 67301049
1,3-dichlorobenzene;trihydrofluoride
CID 172846672
N-[1-(3-chlorophenyl)cyclopentyl]acetamide
CID 110441196

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate?
The IUPAC name of 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate (CID 174677651) is 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate.
What is the SMILES notation for 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate?
The canonical SMILES for 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate is Clc1cccc(Cl)c1.[H]/N=C(/NC(C)=O)SC.
What is the InChIKey of 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate?
The InChIKey is ZKBTWCAIXZVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2.C4H8N2OS/c7-5-2-1-3-6(8)4-5;1-3(7)6-4(5)8-2/h1-4H;1-2H3,(H2,5,6,7).
What are the key properties of 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate?
1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate has a molecular weight of 279.19 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobenzene;methyl N-acetylcarbamimidothioate is sourced from PubChem (CID 174677651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).