ethyl 4-(dihexadecylamino)benzenecarboximidothioate

C41H76N2S — CID 134874679

IUPACethyl 4-(dihexadecylamino)benzenecarboximidothioate
SMILES[H]/N=C(\SCC)c1ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C41H76N2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(40-35-33-39(34-36-40)41(42)44-6-3)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-36,42H,4-32,37-38H2,1-3H3/b42-41-
InChIKeyANANZCCQRHIXSE-DYFOJMMBSA-N
MW629.14 g/mol
LogP14.53
Rot. Bonds33

About ethyl 4-(dihexadecylamino)benzenecarboximidothioate

ethyl 4-(dihexadecylamino)benzenecarboximidothioate (PubChem CID 134874679) has the molecular formula C41H76N2S and a molecular weight of 629.14 g/mol. Its IUPAC name is ethyl 4-(dihexadecylamino)benzenecarboximidothioate.

Molecular Properties

Compound Nameethyl 4-(dihexadecylamino)benzenecarboximidothioate
PubChem CID134874679
Molecular FormulaC41H76N2S
Molecular Weight629.14 g/mol
Exact Mass628.57
IUPAC Nameethyl 4-(dihexadecylamino)benzenecarboximidothioate
SMILES[H]/N=C(\SCC)c1ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C41H76N2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(40-35-33-39(34-36-40)41(42)44-6-3)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-36,42H,4-32,37-38H2,1-3H3/b42-41-
InChIKeyANANZCCQRHIXSE-DYFOJMMBSA-N
XLogP14.53
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.14
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dihexadecylamino)benzenecarboximidothioate?
The IUPAC name of ethyl 4-(dihexadecylamino)benzenecarboximidothioate (CID 134874679) is ethyl 4-(dihexadecylamino)benzenecarboximidothioate.
What is the SMILES notation for ethyl 4-(dihexadecylamino)benzenecarboximidothioate?
The canonical SMILES for ethyl 4-(dihexadecylamino)benzenecarboximidothioate is [H]/N=C(\SCC)c1ccc(N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of ethyl 4-(dihexadecylamino)benzenecarboximidothioate?
The InChIKey is ANANZCCQRHIXSE-DYFOJMMBSA-N. The full InChI is InChI=1S/C41H76N2S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43(40-35-33-39(34-36-40)41(42)44-6-3)38-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h33-36,42H,4-32,37-38H2,1-3H3/b42-41-.
What are the key properties of ethyl 4-(dihexadecylamino)benzenecarboximidothioate?
ethyl 4-(dihexadecylamino)benzenecarboximidothioate has a molecular weight of 629.14 g/mol, XLogP of 14.53, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dihexadecylamino)benzenecarboximidothioate is sourced from PubChem (CID 134874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).