N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C19H27N3O3S — CID 3874040

IUPACN-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H27N3O3S/c1-19(2,3)15-6-8-16(9-7-15)20-21-18(23)13-26-12-14-4-10-17(11-5-14)22(24)25/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,21,23)/b20-16-
InChIKeyJLIDMTGZRKECCC-SILNSSARSA-N
MW377.51 g/mol
LogP4.54
Rot. Bonds6

About N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 3874040) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID3874040
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H27N3O3S/c1-19(2,3)15-6-8-16(9-7-15)20-21-18(23)13-26-12-14-4-10-17(11-5-14)22(24)25/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,21,23)/b20-16-
InChIKeyJLIDMTGZRKECCC-SILNSSARSA-N
XLogP4.54
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-tert-butylcyclohexylidene)amino]-2-(4-nitrophenoxy)propanamide
CID 4248848
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
2-(4-nitrophenyl)-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
CID 7459077
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-nitroaniline
CID 3449998
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 46501689
N-(3-ethoxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 126143761
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 99970925

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 3874040) is N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CC(C)(C)C1CCC(=NNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is JLIDMTGZRKECCC-SILNSSARSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-19(2,3)15-6-8-16(9-7-15)20-21-18(23)13-26-12-14-4-10-17(11-5-14)22(24)25/h4-5,10-11,15H,6-9,12-13H2,1-3H3,(H,21,23)/b20-16-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 377.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3874040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).