4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde

C18H24N2O2S2 — CID 142538840

IUPAC4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde
SMILESCNc1nc(C(C)(C)C)cs1.O=Cc1ccc(C#CCCCO)s1
InChIInChI=1S/C10H10O2S.C8H14N2S/c11-7-3-1-2-4-9-5-6-10(8-12)13-9;1-8(2,3)6-5-11-7(9-4)10-6/h5-6,8,11H,1,3,7H2;5H,1-4H3,(H,9,10)
InChIKeyDYTYPTBDICDNIY-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.17
Rot. Bonds4

About 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde

4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde (PubChem CID 142538840) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde
PubChem CID142538840
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde
SMILESCNc1nc(C(C)(C)C)cs1.O=Cc1ccc(C#CCCCO)s1
InChIInChI=1S/C10H10O2S.C8H14N2S/c11-7-3-1-2-4-9-5-6-10(8-12)13-9;1-8(2,3)6-5-11-7(9-4)10-6/h5-6,8,11H,1,3,7H2;5H,1-4H3,(H,9,10)
InChIKeyDYTYPTBDICDNIY-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde?
The IUPAC name of 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde (CID 142538840) is 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde?
The canonical SMILES for 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde is CNc1nc(C(C)(C)C)cs1.O=Cc1ccc(C#CCCCO)s1.
What is the InChIKey of 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde?
The InChIKey is DYTYPTBDICDNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S.C8H14N2S/c11-7-3-1-2-4-9-5-6-10(8-12)13-9;1-8(2,3)6-5-11-7(9-4)10-6/h5-6,8,11H,1,3,7H2;5H,1-4H3,(H,9,10).
What are the key properties of 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde?
4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde has a molecular weight of 364.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-methyl-1,3-thiazol-2-amine;5-(5-hydroxypent-1-ynyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 142538840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).