tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate

C10H11IN2O2S — CID 59526343

IUPACtert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate
SMILES[C-]#[N+]c1cc(I)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C10H11IN2O2S/c1-10(2,3)15-9(14)13-8-6(12-4)5-7(11)16-8/h5H,1-3H3,(H,13,14)
InChIKeyRMNGJPXTKYDCFH-UHFFFAOYSA-N
MW350.18 g/mol
LogP4.25
Rot. Bonds1

About tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate

tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate (PubChem CID 59526343) has the molecular formula C10H11IN2O2S and a molecular weight of 350.18 g/mol. Its IUPAC name is tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate
PubChem CID59526343
Molecular FormulaC10H11IN2O2S
Molecular Weight350.18 g/mol
Exact Mass349.96
IUPAC Nametert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate
SMILES[C-]#[N+]c1cc(I)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C10H11IN2O2S/c1-10(2,3)15-9(14)13-8-6(12-4)5-7(11)16-8/h5H,1-3H3,(H,13,14)
InChIKeyRMNGJPXTKYDCFH-UHFFFAOYSA-N
XLogP4.25
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
tert-butyl N-(2-bromo-5-chlorothiophen-3-yl)carbamate
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tert-butyl N-(5-bromothieno[3,2-b]thiophen-2-yl)carbamate
CID 59015272
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
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tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
tert-butyl N-(2-bromo-5-ethenylthiophen-3-yl)carbamate
CID 155389174
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(3-bromo-5-methylthiophen-2-yl)carbamate;tert-butyl N-(5-methylthiophen-2-yl)carbamate
CID 159564080
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate (CID 59526343) is tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate is [C-]#[N+]c1cc(I)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate?
The InChIKey is RMNGJPXTKYDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O2S/c1-10(2,3)15-9(14)13-8-6(12-4)5-7(11)16-8/h5H,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate?
tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate has a molecular weight of 350.18 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-iodo-3-isocyanothiophen-2-yl)carbamate is sourced from PubChem (CID 59526343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).