tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate

C12H21N5O2S — CID 84554176

IUPACtert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate
SMILESCc1cc(NC(=S)NCCNC(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-8-7-9(17-16-8)15-10(20)13-5-6-14-11(18)19-12(2,3)4/h7H,5-6H2,1-4H3,(H,14,18)(H3,13,15,16,17,20)
InChIKeyYVMPURJARWHNIR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds4

About tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate (PubChem CID 84554176) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate
PubChem CID84554176
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Nametert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate
SMILESCc1cc(NC(=S)NCCNC(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C12H21N5O2S/c1-8-7-9(17-16-8)15-10(20)13-5-6-14-11(18)19-12(2,3)4/h7H,5-6H2,1-4H3,(H,14,18)(H3,13,15,16,17,20)
InChIKeyYVMPURJARWHNIR-UHFFFAOYSA-N
XLogP1.53
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.53
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate (CID 84554176) is tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate is Cc1cc(NC(=S)NCCNC(=O)OC(C)(C)C)n[nH]1.
What is the InChIKey of tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate?
The InChIKey is YVMPURJARWHNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-8-7-9(17-16-8)15-10(20)13-5-6-14-11(18)19-12(2,3)4/h7H,5-6H2,1-4H3,(H,14,18)(H3,13,15,16,17,20).
What are the key properties of tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate has a molecular weight of 299.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-methyl-1H-pyrazol-3-yl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84554176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).