tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate

C11H17N3O2S — CID 83669608

IUPACtert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)nc(=S)[nH]1
InChIInChI=1S/C11H17N3O2S/c1-7-5-8(14-9(17)13-7)6-12-10(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,15)(H,13,14,17)
InChIKeyPNUDJHJUSOCHTQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate

tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate (PubChem CID 83669608) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
PubChem CID83669608
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nametert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)nc(=S)[nH]1
InChIInChI=1S/C11H17N3O2S/c1-7-5-8(14-9(17)13-7)6-12-10(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,15)(H,13,14,17)
InChIKeyPNUDJHJUSOCHTQ-UHFFFAOYSA-N
XLogP2.47
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate
CID 171787096
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[5-(aminomethyl)-6-methoxy-4-methyl-2-pyridinyl]methyl]carbamate
CID 67951653
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
CID 156818946
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate (CID 83669608) is tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)nc(=S)[nH]1.
What is the InChIKey of tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate?
The InChIKey is PNUDJHJUSOCHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-5-8(14-9(17)13-7)6-12-10(15)16-11(2,3)4/h5H,6H2,1-4H3,(H,12,15)(H,13,14,17).
What are the key properties of tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate?
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate has a molecular weight of 255.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate is sourced from PubChem (CID 83669608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).