3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one

C21H31N3O2S — CID 175526502

IUPAC3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)Cc1ccc(N=C=S)cc1
InChIInChI=1S/C21H31N3O2S/c1-15(25)20(3,4)23-12-18(13-24-21(5,6)16(2)26)11-17-7-9-19(10-8-17)22-14-27/h7-10,18,23-24H,11-13H2,1-6H3
InChIKeyWKWJNUUUWUEOCF-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.49
Rot. Bonds11

About 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one

3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one (PubChem CID 175526502) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
PubChem CID175526502
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)Cc1ccc(N=C=S)cc1
InChIInChI=1S/C21H31N3O2S/c1-15(25)20(3,4)23-12-18(13-24-21(5,6)16(2)26)11-17-7-9-19(10-8-17)22-14-27/h7-10,18,23-24H,11-13H2,1-6H3
InChIKeyWKWJNUUUWUEOCF-UHFFFAOYSA-N
XLogP3.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one with MolForge

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Related Compounds

1-(4-isothiocyanatophenyl)-4-methylpentan-2-amine
CID 137390617
4-(4-isothiocyanatophenyl)-2-methylbut-2-enoic acid
CID 173275120
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
CID 175939377
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
1-ethyl-3-(4-isothiocyanatophenyl)thiourea
CID 89375970
(3S)-6,9-bis(carboxymethyl)-3-[2-(dodecyldiazenyl)ethyl]-11-[(4-isothiocyanatophenyl)methyl]tetradecanedioic acid;tris(didodecyldiazene)
CID 172998799
1-(2-chloro-2-fluoroethyl)-4-[2-(4-isothiocyanatophenyl)ethenyl]benzene
CID 175279690
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
4-isothiocyanatobenzoyl chloride
CID 637654
2-[bis(carboxymethyl)amino]ethyl-bis(carboxymethyl)-[2-(carboxymethylamino)-3-(4-isothiocyanatophenyl)propyl]azanium
CID 54572416
tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
CID 86590645
N-tert-butyl-2-[(4-methylphenyl)methyl]pentan-1-amine
CID 55195456

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The IUPAC name of 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one (CID 175526502) is 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The canonical SMILES for 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one is CC(=O)C(C)(C)NCC(CNC(C)(C)C(C)=O)Cc1ccc(N=C=S)cc1.
What is the InChIKey of 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The InChIKey is WKWJNUUUWUEOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15(25)20(3,4)23-12-18(13-24-21(5,6)16(2)26)11-17-7-9-19(10-8-17)22-14-27/h7-10,18,23-24H,11-13H2,1-6H3.
What are the key properties of 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one has a molecular weight of 389.57 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-isothiocyanatophenyl)methyl]-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one is sourced from PubChem (CID 175526502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).