N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide

C20H28N4OS — CID 59135045

IUPACN'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)c1ccc(Nc2s[nH]c(=O)c2/C(N)=N/CC2CCCCC2)cc1
InChIInChI=1S/C20H28N4OS/c1-13(2)15-8-10-16(11-9-15)23-20-17(19(25)24-26-20)18(21)22-12-14-6-4-3-5-7-14/h8-11,13-14,23H,3-7,12H2,1-2H3,(H2,21,22)(H,24,25)
InChIKeyOYILJGWSNFAXIE-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.59
Rot. Bonds6

About N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide

N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 59135045) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide
PubChem CID59135045
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)c1ccc(Nc2s[nH]c(=O)c2/C(N)=N/CC2CCCCC2)cc1
InChIInChI=1S/C20H28N4OS/c1-13(2)15-8-10-16(11-9-15)23-20-17(19(25)24-26-20)18(21)22-12-14-6-4-3-5-7-14/h8-11,13-14,23H,3-7,12H2,1-2H3,(H2,21,22)(H,24,25)
InChIKeyOYILJGWSNFAXIE-UHFFFAOYSA-N
XLogP4.59
TPSA83.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide?
The IUPAC name of N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide (CID 59135045) is N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide?
The canonical SMILES for N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide is CC(C)c1ccc(Nc2s[nH]c(=O)c2/C(N)=N/CC2CCCCC2)cc1.
What is the InChIKey of N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide?
The InChIKey is OYILJGWSNFAXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-13(2)15-8-10-16(11-9-15)23-20-17(19(25)24-26-20)18(21)22-12-14-6-4-3-5-7-14/h8-11,13-14,23H,3-7,12H2,1-2H3,(H2,21,22)(H,24,25).
What are the key properties of N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide?
N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 372.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclohexylmethyl)-3-oxo-5-(4-propan-2-ylanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59135045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).