N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide

C20H15N3O2S2 — CID 1348626

IUPACN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C20H15N3O2S2/c1-12-8-9-13(19-21-14-5-2-3-6-16(14)25-19)11-15(12)22-20(26)23-18(24)17-7-4-10-27-17/h2-11H,1H3,(H2,22,23,24,26)
InChIKeyDDLRNGPHWKYLDY-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.99
Rot. Bonds3

About N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide

N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1348626) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1348626
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC NameN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C20H15N3O2S2/c1-12-8-9-13(19-21-14-5-2-3-6-16(14)25-19)11-15(12)22-20(26)23-18(24)17-7-4-10-27-17/h2-11H,1H3,(H2,22,23,24,26)
InChIKeyDDLRNGPHWKYLDY-UHFFFAOYSA-N
XLogP4.99
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide (CID 1348626) is N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is DDLRNGPHWKYLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-12-8-9-13(19-21-14-5-2-3-6-16(14)25-19)11-15(12)22-20(26)23-18(24)17-7-4-10-27-17/h2-11H,1H3,(H2,22,23,24,26).
What are the key properties of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1348626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).