[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate

C19H27N3O4S2 — CID 155526761

IUPAC[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(CCNC(=O)CS(=O)CCCCN=C=S)c1
InChIInChI=1S/C19H27N3O4S2/c1-3-22(2)19(24)26-17-8-6-7-16(13-17)9-11-21-18(23)14-28(25)12-5-4-10-20-15-27/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,21,23)
InChIKeyKUJASBBRKMTCKG-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.43
Rot. Bonds12

About [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate

[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate (PubChem CID 155526761) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
PubChem CID155526761
Molecular FormulaC19H27N3O4S2
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Name[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1cccc(CCNC(=O)CS(=O)CCCCN=C=S)c1
InChIInChI=1S/C19H27N3O4S2/c1-3-22(2)19(24)26-17-8-6-7-16(13-17)9-11-21-18(23)14-28(25)12-5-4-10-20-15-27/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,21,23)
InChIKeyKUJASBBRKMTCKG-UHFFFAOYSA-N
XLogP2.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(prop-2-ynylamino)ethyl]phenyl] N-methyl-N-propylcarbamate
CID 10924975
2-(2,5-dimethylphenyl)sulfinyl-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 75513079
N-(4-isothiocyanatobutyl)-3-phenylpropanamide
CID 155566445
2-(2,5-dimethylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977879
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
4-(2,2-dimethylhydrazinyl)-N-[2-(3-methoxyphenyl)ethyl]-4-oxobutanamide
CID 166390750
3-[2-(3-ethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122007192
2-[(3-ethylphenoxy)carbonyl-methylamino]acetic acid
CID 116819552
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
(3-pentylphenyl) N-(2-chloroacetyl)-N-methylcarbamate
CID 154207610
2-cyano-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 114009269
6-N-butyl-2-N-[2-(3-methoxyphenyl)ethyl]-6-N-methylpyridine-2,6-dicarboxamide
CID 109098641

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate?
The IUPAC name of [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate (CID 155526761) is [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1cccc(CCNC(=O)CS(=O)CCCCN=C=S)c1.
What is the InChIKey of [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate?
The InChIKey is KUJASBBRKMTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S2/c1-3-22(2)19(24)26-17-8-6-7-16(13-17)9-11-21-18(23)14-28(25)12-5-4-10-20-15-27/h6-8,13H,3-5,9-12,14H2,1-2H3,(H,21,23).
What are the key properties of [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate?
[3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate has a molecular weight of 425.58 g/mol, XLogP of 2.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(4-isothiocyanatobutylsulfinyl)acetyl]amino]ethyl]phenyl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 155526761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).