1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea

C17H18N4OS2 — CID 15982076

IUPAC1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)Nc2noc3cccc(N(C)C)c23)cc1
InChIInChI=1S/C17H18N4OS2/c1-21(2)13-5-4-6-14-15(13)16(20-22-14)19-17(23)18-11-7-9-12(24-3)10-8-11/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyDHGPWBHXEYYGMH-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea

1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 15982076) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea
PubChem CID15982076
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)Nc2noc3cccc(N(C)C)c23)cc1
InChIInChI=1S/C17H18N4OS2/c1-21(2)13-5-4-6-14-15(13)16(20-22-14)19-17(23)18-11-7-9-12(24-3)10-8-11/h4-10H,1-3H3,(H2,18,19,20,23)
InChIKeyDHGPWBHXEYYGMH-UHFFFAOYSA-N
XLogP4.42
TPSA53.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.42
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 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea (CID 15982076) is 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea is CSc1ccc(NC(=S)Nc2noc3cccc(N(C)C)c23)cc1.
What is the InChIKey of 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is DHGPWBHXEYYGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-21(2)13-5-4-6-14-15(13)16(20-22-14)19-17(23)18-11-7-9-12(24-3)10-8-11/h4-10H,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea?
1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 358.49 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 15982076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).