carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate

C21H35N3O5S — CID 87434791

IUPACcarbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
SMILESCCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.NC(=O)O
InChIInChI=1S/C20H32N2O3S.CH3NO2/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17;2-1(3)4/h10-12H,6-9,13-15H2,1-5H3;2H2,(H,3,4)
InChIKeyWLSIDHMIRNIZLN-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.92
Rot. Bonds9

About carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate

carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate (PubChem CID 87434791) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Namecarbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
PubChem CID87434791
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Namecarbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
SMILESCCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.NC(=O)O
InChIInChI=1S/C20H32N2O3S.CH3NO2/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17;2-1(3)4/h10-12H,6-9,13-15H2,1-5H3;2H2,(H,3,4)
InChIKeyWLSIDHMIRNIZLN-UHFFFAOYSA-N
XLogP4.92
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate?
The IUPAC name of carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate (CID 87434791) is carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate.
What is the SMILES notation for carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate?
The canonical SMILES for carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate is CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2.NC(=O)O.
What is the InChIKey of carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate?
The InChIKey is WLSIDHMIRNIZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S.CH3NO2/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17;2-1(3)4/h10-12H,6-9,13-15H2,1-5H3;2H2,(H,3,4).
What are the key properties of carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate?
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate has a molecular weight of 441.59 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate is sourced from PubChem (CID 87434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).