tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate

C21H26Cl2FN5O2S — CID 118878817

IUPACtert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC(=S)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H26Cl2FN5O2S/c1-21(2,3)31-20(30)27-15(10-12-8-13(22)11-14(23)9-12)6-7-26-19(32)28-16-4-5-17(24)29-18(16)25/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,29)(H,27,30)(H2,26,28,32)
InChIKeyVGQVIYWIROHBCK-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate

tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate (PubChem CID 118878817) has the molecular formula C21H26Cl2FN5O2S and a molecular weight of 502.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate
PubChem CID118878817
Molecular FormulaC21H26Cl2FN5O2S
Molecular Weight502.44 g/mol
Exact Mass501.12
IUPAC Nametert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC(=S)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H26Cl2FN5O2S/c1-21(2,3)31-20(30)27-15(10-12-8-13(22)11-14(23)9-12)6-7-26-19(32)28-16-4-5-17(24)29-18(16)25/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,29)(H,27,30)(H2,26,28,32)
InChIKeyVGQVIYWIROHBCK-UHFFFAOYSA-N
XLogP4.92
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
CID 130474678
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate
CID 89199086
3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142317169
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate (CID 118878817) is tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCNC(=S)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate?
The InChIKey is VGQVIYWIROHBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2FN5O2S/c1-21(2,3)31-20(30)27-15(10-12-8-13(22)11-14(23)9-12)6-7-26-19(32)28-16-4-5-17(24)29-18(16)25/h4-5,8-9,11,15H,6-7,10H2,1-3H3,(H2,25,29)(H,27,30)(H2,26,28,32).
What are the key properties of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate?
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate has a molecular weight of 502.44 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 118878817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).