tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate

C21H26N4O2S — CID 175057023

IUPACtert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate
SMILESCc1cccc(C)c1N(N=Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C21H26N4O2S/c1-14-7-6-8-15(2)18(14)25(19(22)28)23-13-16-9-11-17(12-10-16)24-20(26)27-21(3,4)5/h6-13H,1-5H3,(H2,22,28)(H,24,26)
InChIKeyUDMFXWZLGOJKAV-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate

tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate (PubChem CID 175057023) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate
PubChem CID175057023
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate
SMILESCc1cccc(C)c1N(N=Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C21H26N4O2S/c1-14-7-6-8-15(2)18(14)25(19(22)28)23-13-16-9-11-17(12-10-16)24-20(26)27-21(3,4)5/h6-13H,1-5H3,(H2,22,28)(H,24,26)
InChIKeyUDMFXWZLGOJKAV-UHFFFAOYSA-N
XLogP4.73
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 140873567
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tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
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tert-butyl N-[4-[(E)-3-(3-methyl-2-pyridinyl)-3-oxoprop-1-enyl]phenyl]carbamate
CID 154644634
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
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tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
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tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate (CID 175057023) is tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate is Cc1cccc(C)c1N(N=Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(N)=S.
What is the InChIKey of tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate?
The InChIKey is UDMFXWZLGOJKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-7-6-8-15(2)18(14)25(19(22)28)23-13-16-9-11-17(12-10-16)24-20(26)27-21(3,4)5/h6-13H,1-5H3,(H2,22,28)(H,24,26).
What are the key properties of tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate?
tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[carbamothioyl-(2,6-dimethylphenyl)hydrazinylidene]methyl]phenyl]carbamate is sourced from PubChem (CID 175057023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).