tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate

C19H33N5O2S — CID 10386028

IUPACtert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(NC(=S)Nc1ccc(NCCNC(=O)OC(C)(C)C)nc1)C(C)(C)C
InChIInChI=1S/C19H33N5O2S/c1-13(18(2,3)4)23-16(27)24-14-8-9-15(22-12-14)20-10-11-21-17(25)26-19(5,6)7/h8-9,12-13H,10-11H2,1-7H3,(H,20,22)(H,21,25)(H2,23,24,27)
InChIKeyMDLSQQQKXYPWDK-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 10386028) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate
PubChem CID10386028
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Nametert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(NC(=S)Nc1ccc(NCCNC(=O)OC(C)(C)C)nc1)C(C)(C)C
InChIInChI=1S/C19H33N5O2S/c1-13(18(2,3)4)23-16(27)24-14-8-9-15(22-12-14)20-10-11-21-17(25)26-19(5,6)7/h8-9,12-13H,10-11H2,1-7H3,(H,20,22)(H,21,25)(H2,23,24,27)
InChIKeyMDLSQQQKXYPWDK-UHFFFAOYSA-N
XLogP3.74
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate (CID 10386028) is tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate is CC(NC(=S)Nc1ccc(NCCNC(=O)OC(C)(C)C)nc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate?
The InChIKey is MDLSQQQKXYPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-13(18(2,3)4)23-16(27)24-14-8-9-15(22-12-14)20-10-11-21-17(25)26-19(5,6)7/h8-9,12-13H,10-11H2,1-7H3,(H,20,22)(H,21,25)(H2,23,24,27).
What are the key properties of tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 395.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(3,3-dimethylbutan-2-ylcarbamothioylamino)-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 10386028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).