[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid

C10H16N2O4S — CID 173224112

IUPAC[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid
SMILESC=CCSC(=NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C10H16N2O4S/c1-5-6-17-7(11-8(13)14)12-9(15)16-10(2,3)4/h5H,1,6H2,2-4H3,(H,13,14)(H,11,12,15)
InChIKeyOQBOKHBZQXWYLU-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.46
Rot. Bonds2

About [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid

[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid (PubChem CID 173224112) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid
PubChem CID173224112
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid
SMILESC=CCSC(=NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C10H16N2O4S/c1-5-6-17-7(11-8(13)14)12-9(15)16-10(2,3)4/h5H,1,6H2,2-4H3,(H,13,14)(H,11,12,15)
InChIKeyOQBOKHBZQXWYLU-UHFFFAOYSA-N
XLogP2.46
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-prop-2-enylsulfanylmethylidene]carbamate
CID 22747899
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate
CID 162769150
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
tert-butyl N-hepta-1,6-dien-4-yl-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 11824372
tert-butyl N-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111885139
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925

Frequently Asked Questions

What is the IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid?
The IUPAC name of [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid (CID 173224112) is [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid.
What is the SMILES notation for [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid?
The canonical SMILES for [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid is C=CCSC(=NC(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid?
The InChIKey is OQBOKHBZQXWYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5-6-17-7(11-8(13)14)12-9(15)16-10(2,3)4/h5H,1,6H2,2-4H3,(H,13,14)(H,11,12,15).
What are the key properties of [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid?
[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid has a molecular weight of 260.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2-methylpropan-2-yl)oxycarbonyl]-C-prop-2-enylsulfanylcarbonimidoyl]carbamic acid is sourced from PubChem (CID 173224112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).