tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate

C14H21N3O2S — CID 7988138

IUPACtert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
SMILESCCc1ccc(NC(=S)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-5-10-6-8-11(9-7-10)15-12(20)16-17-13(18)19-14(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,20)
InChIKeyYKHOAIAIEBRDAO-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate

tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate (PubChem CID 7988138) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
PubChem CID7988138
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
SMILESCCc1ccc(NC(=S)NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-5-10-6-8-11(9-7-10)15-12(20)16-17-13(18)19-14(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,20)
InChIKeyYKHOAIAIEBRDAO-UHFFFAOYSA-N
XLogP2.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8616653
tert-butyl N-[2-(4-ethylanilino)-2-oxoethoxy]carbamate
CID 172690542
tert-butyl N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioylamino]carbamate
CID 17378668
2-[2-[(4-ethylphenyl)carbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214150
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
tert-butyl N-[6-(4-ethylanilino)pyridazin-3-yl]carbamate
CID 113046746
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate (CID 7988138) is tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate is CCc1ccc(NC(=S)NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate?
The InChIKey is YKHOAIAIEBRDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-10-6-8-11(9-7-10)15-12(20)16-17-13(18)19-14(2,3)4/h6-9H,5H2,1-4H3,(H,17,18)(H2,15,16,20).
What are the key properties of tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate?
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate has a molecular weight of 295.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 7988138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).