1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene

C21H34N3O4S2- — CID 57232793

IUPAC1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene
SMILESCCCCCCC(C)NC(=O)Cc1ccc(OC)c(C(=S)N(NS(=O)[O-])C(C)C)c1
InChIInChI=1S/C21H35N3O4S2/c1-6-7-8-9-10-16(4)22-20(25)14-17-11-12-19(28-5)18(13-17)21(29)24(15(2)3)23-30(26)27/h11-13,15-16,23H,6-10,14H2,1-5H3,(H,22,25)(H,26,27)/p-1
InChIKeyDKIYZXVLKUBVCO-UHFFFAOYSA-M
MW456.65 g/mol
LogP3.40
Rot. Bonds13

About 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene

1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene (PubChem CID 57232793) has the molecular formula C21H34N3O4S2- and a molecular weight of 456.65 g/mol. Its IUPAC name is 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene
PubChem CID57232793
Molecular FormulaC21H34N3O4S2-
Molecular Weight456.65 g/mol
Exact Mass456.20
IUPAC Name1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene
SMILESCCCCCCC(C)NC(=O)Cc1ccc(OC)c(C(=S)N(NS(=O)[O-])C(C)C)c1
InChIInChI=1S/C21H35N3O4S2/c1-6-7-8-9-10-16(4)22-20(25)14-17-11-12-19(28-5)18(13-17)21(29)24(15(2)3)23-30(26)27/h11-13,15-16,23H,6-10,14H2,1-5H3,(H,22,25)(H,26,27)/p-1
InChIKeyDKIYZXVLKUBVCO-UHFFFAOYSA-M
XLogP3.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(2R)-octan-2-yl]-5-sulfamoylbenzamide
CID 38280263
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
N-[(2S)-butan-2-yl]-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 2220291
1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9328318
N-heptan-2-yl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 51216237
N-[(2S)-heptan-2-yl]-1-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 154525310
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61121082
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
CID 55505837

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene?
The IUPAC name of 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene (CID 57232793) is 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene is CCCCCCC(C)NC(=O)Cc1ccc(OC)c(C(=S)N(NS(=O)[O-])C(C)C)c1.
What is the InChIKey of 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene?
The InChIKey is DKIYZXVLKUBVCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35N3O4S2/c1-6-7-8-9-10-16(4)22-20(25)14-17-11-12-19(28-5)18(13-17)21(29)24(15(2)3)23-30(26)27/h11-13,15-16,23H,6-10,14H2,1-5H3,(H,22,25)(H,26,27)/p-1.
What are the key properties of 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene?
1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene has a molecular weight of 456.65 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(octan-2-ylamino)-2-oxoethyl]-2-[propan-2-yl-(sulfinatoamino)carbamothioyl]benzene is sourced from PubChem (CID 57232793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).