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

C20H27ClN2OS2 — CID 87179548

IUPACN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
SMILESCCCCn1c(C)c(C(C)(C)C)s/c1=N/C(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H27ClN2OS2/c1-7-8-11-23-13(2)17(20(3,4)5)26-19(23)22-18(25)15-12-14(21)9-10-16(15)24-6/h9-10,12H,7-8,11H2,1-6H3/b22-19+
InChIKeyNSEYXOHHCOZUSR-ZBJSNUHESA-N
MW411.04 g/mol
LogP5.89
Rot. Bonds5

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

N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide (PubChem CID 87179548) has the molecular formula C20H27ClN2OS2 and a molecular weight of 411.04 g/mol. Its IUPAC name is N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
PubChem CID87179548
Molecular FormulaC20H27ClN2OS2
Molecular Weight411.04 g/mol
Exact Mass410.13
IUPAC NameN-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
SMILESCCCCn1c(C)c(C(C)(C)C)s/c1=N/C(=S)c1cc(Cl)ccc1OC
InChIInChI=1S/C20H27ClN2OS2/c1-7-8-11-23-13(2)17(20(3,4)5)26-19(23)22-18(25)15-12-14(21)9-10-16(15)24-6/h9-10,12H,7-8,11H2,1-6H3/b22-19+
InChIKeyNSEYXOHHCOZUSR-ZBJSNUHESA-N
XLogP5.89
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-2-methoxybenzenecarbothioamide?
The IUPAC name of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide (CID 87179548) is N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide.
What is the SMILES notation for N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide?
The canonical SMILES for N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide is CCCCn1c(C)c(C(C)(C)C)s/c1=N/C(=S)c1cc(Cl)ccc1OC.
What is the InChIKey of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide?
The InChIKey is NSEYXOHHCOZUSR-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H27ClN2OS2/c1-7-8-11-23-13(2)17(20(3,4)5)26-19(23)22-18(25)15-12-14(21)9-10-16(15)24-6/h9-10,12H,7-8,11H2,1-6H3/b22-19+.
What are the key properties of N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide?
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide has a molecular weight of 411.04 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 87179548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).