tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate

C14H19Cl2N3O2S — CID 84551688

IUPACtert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-10-6-4-5-9(15)11(10)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyJXQNVJNQQLIKAW-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 84551688) has the molecular formula C14H19Cl2N3O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
PubChem CID84551688
Molecular FormulaC14H19Cl2N3O2S
Molecular Weight364.30 g/mol
Exact Mass363.06
IUPAC Nametert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-10-6-4-5-9(15)11(10)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22)
InChIKeyJXQNVJNQQLIKAW-UHFFFAOYSA-N
XLogP3.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
CID 84551382
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate (CID 84551688) is tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is JXQNVJNQQLIKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O2S/c1-14(2,3)21-13(20)18-8-7-17-12(22)19-10-6-4-5-9(15)11(10)16/h4-6H,7-8H2,1-3H3,(H,18,20)(H2,17,19,22).
What are the key properties of tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 364.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84551688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).