[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid

C20H32N2O3S — CID 150420166

IUPAC[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid
SMILESCCCCN(CCCCc1cccc2c1OC(C)(C)C2)SN(C)C(=O)O
InChIInChI=1S/C20H32N2O3S/c1-5-6-13-22(26-21(4)19(23)24)14-8-7-10-16-11-9-12-17-15-20(2,3)25-18(16)17/h9,11-12H,5-8,10,13-15H2,1-4H3,(H,23,24)
InChIKeyHHPJUPFYSPRRDT-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.00
Rot. Bonds10

About [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid

[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid (PubChem CID 150420166) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid.

Molecular Properties

Compound Name[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid
PubChem CID150420166
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Name[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid
SMILESCCCCN(CCCCc1cccc2c1OC(C)(C)C2)SN(C)C(=O)O
InChIInChI=1S/C20H32N2O3S/c1-5-6-13-22(26-21(4)19(23)24)14-8-7-10-16-11-9-12-17-15-20(2,3)25-18(16)17/h9,11-12H,5-8,10,13-15H2,1-4H3,(H,23,24)
InChIKeyHHPJUPFYSPRRDT-UHFFFAOYSA-N
XLogP5.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-octylamino]acetate
CID 3067974
S-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-methylcarbamoyl] N-butyl-N-methylcarbamothioate
CID 172745237
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide
CID 167960564
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884108

Frequently Asked Questions

What is the IUPAC name of [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid?
The IUPAC name of [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid (CID 150420166) is [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid.
What is the SMILES notation for [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid?
The canonical SMILES for [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid is CCCCN(CCCCc1cccc2c1OC(C)(C)C2)SN(C)C(=O)O.
What is the InChIKey of [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid?
The InChIKey is HHPJUPFYSPRRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-5-6-13-22(26-21(4)19(23)24)14-8-7-10-16-11-9-12-17-15-20(2,3)25-18(16)17/h9,11-12H,5-8,10,13-15H2,1-4H3,(H,23,24).
What are the key properties of [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid?
[butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid has a molecular weight of 380.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butyl]amino]sulfanyl-methylcarbamic acid is sourced from PubChem (CID 150420166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).