tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate

C21H25ClN4O3S — CID 168612821

IUPACtert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(C=NN=C(N)SCc2ccccc2)cc1Cl
InChIInChI=1S/C21H25ClN4O3S/c1-21(2,3)29-20(27)25-17-11-18(28-4)16(22)10-15(17)12-24-26-19(23)30-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyZQMRBQCABCNXIB-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate

tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate (PubChem CID 168612821) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate
PubChem CID168612821
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Nametert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate
SMILESCOc1cc(NC(=O)OC(C)(C)C)c(C=NN=C(N)SCc2ccccc2)cc1Cl
InChIInChI=1S/C21H25ClN4O3S/c1-21(2,3)29-20(27)25-17-11-18(28-4)16(22)10-15(17)12-24-26-19(23)30-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyZQMRBQCABCNXIB-UHFFFAOYSA-N
XLogP5.28
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[[5-bromo-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613022
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate
CID 168612225
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612799
benzyl N'-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612403
2-[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168613507
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate (CID 168612821) is tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)c(C=NN=C(N)SCc2ccccc2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate?
The InChIKey is ZQMRBQCABCNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-21(2,3)29-20(27)25-17-11-18(28-4)16(22)10-15(17)12-24-26-19(23)30-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,23,26)(H,25,27).
What are the key properties of tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate?
tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate has a molecular weight of 448.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate is sourced from PubChem (CID 168612821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).