tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate

C18H23N3O2S — CID 84551382

IUPACtert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-12-11-19-16(24)21-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyCNGMTZOLWCXZGZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate

tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate (PubChem CID 84551382) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
PubChem CID84551382
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-12-11-19-16(24)21-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,20,22)(H2,19,21,24)
InChIKeyCNGMTZOLWCXZGZ-UHFFFAOYSA-N
XLogP3.65
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.65
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-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
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-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
1-(6-methylhept-5-enyl)-3-naphthalen-1-ylthiourea
CID 71392566
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide
CID 173169464
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate (CID 84551382) is tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=S)Nc1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate?
The InChIKey is CNGMTZOLWCXZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(2,3)23-17(22)20-12-11-19-16(24)21-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,20,22)(H2,19,21,24).
What are the key properties of tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate?
tert-butyl N-[2-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate has a molecular weight of 345.47 g/mol, XLogP of 3.65, 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-(naphthalen-1-ylcarbamothioylamino)ethyl]carbamate is sourced from PubChem (CID 84551382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).