2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate

C10H12ClN3O2S — CID 83204135

IUPAC2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C10H12ClN3O2S/c11-6-2-1-3-7(8(6)9(12)17)14-4-5-16-10(13)15/h1-3,14H,4-5H2,(H2,12,17)(H2,13,15)
InChIKeyUGFFIFDNQFHAQZ-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.48
Rot. Bonds5

About 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate

2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate (PubChem CID 83204135) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate.

Molecular Properties

Compound Name2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
PubChem CID83204135
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate
SMILESNC(=O)OCCNc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C10H12ClN3O2S/c11-6-2-1-3-7(8(6)9(12)17)14-4-5-16-10(13)15/h1-3,14H,4-5H2,(H2,12,17)(H2,13,15)
InChIKeyUGFFIFDNQFHAQZ-UHFFFAOYSA-N
XLogP1.48
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.48
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

2-chloro-6-[2-(2-methoxyethoxy)ethylamino]benzenecarbothioamide
CID 62497704
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 63828669
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-[2-(2-fluorophenyl)ethylamino]benzenecarbothioamide
CID 62501596
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
CID 106096811
2-[2-(2-aminophenoxy)ethylamino]-6-chlorobenzamide
CID 62497017

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate?
The IUPAC name of 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate (CID 83204135) is 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate.
What is the SMILES notation for 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate?
The canonical SMILES for 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate is NC(=O)OCCNc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate?
The InChIKey is UGFFIFDNQFHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c11-6-2-1-3-7(8(6)9(12)17)14-4-5-16-10(13)15/h1-3,14H,4-5H2,(H2,12,17)(H2,13,15).
What are the key properties of 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate?
2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate has a molecular weight of 273.75 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-3-chloroanilino)ethyl carbamate is sourced from PubChem (CID 83204135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).