[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium

C7H15N2O2S+ — CID 172808399

IUPAC[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium
SMILESCSC(=[NH2+])NC(=O)OC(C)(C)C
InChIInChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-5(8)12-4/h1-4H3,(H2,8,9,10)/p+1
InChIKeyQNNVPHNPWRBCKH-UHFFFAOYSA-O
MW191.28 g/mol
LogP-0.01
Rot. Bonds

About [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium

[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium (PubChem CID 172808399) has the molecular formula C7H15N2O2S+ and a molecular weight of 191.28 g/mol. Its IUPAC name is [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium.

Molecular Properties

Compound Name[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium
PubChem CID172808399
Molecular FormulaC7H15N2O2S+
Molecular Weight191.28 g/mol
Exact Mass191.08
IUPAC Name[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium
SMILESCSC(=[NH2+])NC(=O)OC(C)(C)C
InChIInChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-5(8)12-4/h1-4H3,(H2,8,9,10)/p+1
InChIKeyQNNVPHNPWRBCKH-UHFFFAOYSA-O
XLogP-0.01
TPSA63.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
potassium;bis[(2-methylpropan-2-yl)oxycarbonyl]azanide;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162072949
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-bromocarbamate
CID 19029934
tert-butyl N-propanoylcarbamate;molecular fluorine
CID 90778039
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567

Frequently Asked Questions

What is the IUPAC name of [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium?
The IUPAC name of [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium (CID 172808399) is [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium.
What is the SMILES notation for [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium?
The canonical SMILES for [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium is CSC(=[NH2+])NC(=O)OC(C)(C)C.
What is the InChIKey of [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium?
The InChIKey is QNNVPHNPWRBCKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-5(8)12-4/h1-4H3,(H2,8,9,10)/p+1.
What are the key properties of [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium?
[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium has a molecular weight of 191.28 g/mol, XLogP of -0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]azanium is sourced from PubChem (CID 172808399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).