N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine

C11H13N3O2S2 — CID 102770842

IUPACN-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
SMILESCc1ccc(CC(C)Nc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C11H13N3O2S2/c1-7(5-9-4-3-8(2)17-9)13-11-12-6-10(18-11)14(15)16/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeySNFANEVUEHWLRN-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.46
Rot. Bonds5

About N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine

N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770842) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
PubChem CID102770842
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC NameN-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
SMILESCc1ccc(CC(C)Nc2ncc([N+](=O)[O-])s2)s1
InChIInChI=1S/C11H13N3O2S2/c1-7(5-9-4-3-8(2)17-9)13-11-12-6-10(18-11)14(15)16/h3-4,6-7H,5H2,1-2H3,(H,12,13)
InChIKeySNFANEVUEHWLRN-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine (CID 102770842) is N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine is Cc1ccc(CC(C)Nc2ncc([N+](=O)[O-])s2)s1.
What is the InChIKey of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is SNFANEVUEHWLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7(5-9-4-3-8(2)17-9)13-11-12-6-10(18-11)14(15)16/h3-4,6-7H,5H2,1-2H3,(H,12,13).
What are the key properties of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine?
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 283.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).