N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide

C21H30ClN3O2S — CID 25169594

IUPACN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
SMILESCCCCn1c(C)c(C(C)(C)C)s/c1=N\C(=N/OC)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H30ClN3O2S/c1-8-9-12-25-14(2)18(21(3,4)5)28-20(25)23-19(24-27-7)16-13-15(22)10-11-17(16)26-6/h10-11,13H,8-9,12H2,1-7H3/b23-20-,24-19-
InChIKeySOASGSSMJYTWPF-IMTZVKBRSA-N
MW424.01 g/mol
LogP5.53
Rot. Bonds6

About N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide

N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide (PubChem CID 25169594) has the molecular formula C21H30ClN3O2S and a molecular weight of 424.01 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
PubChem CID25169594
Molecular FormulaC21H30ClN3O2S
Molecular Weight424.01 g/mol
Exact Mass423.17
IUPAC NameN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
SMILESCCCCn1c(C)c(C(C)(C)C)s/c1=N\C(=N/OC)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H30ClN3O2S/c1-8-9-12-25-14(2)18(21(3,4)5)28-20(25)23-19(24-27-7)16-13-15(22)10-11-17(16)26-6/h10-11,13H,8-9,12H2,1-7H3/b23-20-,24-19-
InChIKeySOASGSSMJYTWPF-IMTZVKBRSA-N
XLogP5.53
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide (CID 25169594) is N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide is CCCCn1c(C)c(C(C)(C)C)s/c1=N\C(=N/OC)c1cc(Cl)ccc1OC.
What is the InChIKey of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide?
The InChIKey is SOASGSSMJYTWPF-IMTZVKBRSA-N. The full InChI is InChI=1S/C21H30ClN3O2S/c1-8-9-12-25-14(2)18(21(3,4)5)28-20(25)23-19(24-27-7)16-13-15(22)10-11-17(16)26-6/h10-11,13H,8-9,12H2,1-7H3/b23-20-,24-19-.
What are the key properties of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide?
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide has a molecular weight of 424.01 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide is sourced from PubChem (CID 25169594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).