tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate

C14H17BrN4O2S — CID 169364084

IUPACtert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
SMILESCS/C(=N\c1cc(NC(=O)OC(C)(C)C)ccc1Br)NC#N
InChIInChI=1S/C14H17BrN4O2S/c1-14(2,3)21-13(20)18-9-5-6-10(15)11(7-9)19-12(22-4)17-8-16/h5-7H,1-4H3,(H,17,19)(H,18,20)
InChIKeyHJVUEIGSWYFSQR-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.22
Rot. Bonds2

About tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate

tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate (PubChem CID 169364084) has the molecular formula C14H17BrN4O2S and a molecular weight of 385.29 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
PubChem CID169364084
Molecular FormulaC14H17BrN4O2S
Molecular Weight385.29 g/mol
Exact Mass384.03
IUPAC Nametert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
SMILESCS/C(=N\c1cc(NC(=O)OC(C)(C)C)ccc1Br)NC#N
InChIInChI=1S/C14H17BrN4O2S/c1-14(2,3)21-13(20)18-9-5-6-10(15)11(7-9)19-12(22-4)17-8-16/h5-7H,1-4H3,(H,17,19)(H,18,20)
InChIKeyHJVUEIGSWYFSQR-UHFFFAOYSA-N
XLogP4.22
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate
CID 169364178
tert-butyl N-[4-[[(cyanoamino)-phenoxymethylidene]amino]phenyl]carbamate
CID 89298066
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
CID 168603882
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate (CID 169364084) is tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate is CS/C(=N\c1cc(NC(=O)OC(C)(C)C)ccc1Br)NC#N.
What is the InChIKey of tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate?
The InChIKey is HJVUEIGSWYFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S/c1-14(2,3)21-13(20)18-9-5-6-10(15)11(7-9)19-12(22-4)17-8-16/h5-7H,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate?
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate has a molecular weight of 385.29 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate is sourced from PubChem (CID 169364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).