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

C17H18N4OS — CID 15982080

IUPAC1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea
SMILESCN(C)c1cccc2onc(NC(=S)NCc3ccccc3)c12
InChIInChI=1S/C17H18N4OS/c1-21(2)13-9-6-10-14-15(13)16(20-22-14)19-17(23)18-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,19,20,23)
InChIKeyRTVFVXXCANJSOJ-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.38
Rot. Bonds4

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

1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea (PubChem CID 15982080) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea
PubChem CID15982080
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea
SMILESCN(C)c1cccc2onc(NC(=S)NCc3ccccc3)c12
InChIInChI=1S/C17H18N4OS/c1-21(2)13-9-6-10-14-15(13)16(20-22-14)19-17(23)18-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,19,20,23)
InChIKeyRTVFVXXCANJSOJ-UHFFFAOYSA-N
XLogP3.38
TPSA53.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-3-(4-methylsulfanylphenyl)thiourea
CID 15982076
N-[4-(dimethylamino)-1,2-benzoxazol-3-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 11988925
1-benzyl-3-[2-(dimethylamino)phenyl]urea
CID 47202175
2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 87541794
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
2-(1,2-benzoxazol-3-yl)-N-[4-(dimethylamino)-1H-indazol-3-yl]acetamide
CID 162634156
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
4-N-(1,2-benzoxazol-3-yl)-1-N-benzylpiperazine-1,4-dicarboxamide
CID 68777853
1-benzyl-3-propylthiourea
CID 12725927
N-benzylethanethioamide
CID 3598879

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea (CID 15982080) is 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea is CN(C)c1cccc2onc(NC(=S)NCc3ccccc3)c12.
What is the InChIKey of 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea?
The InChIKey is RTVFVXXCANJSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-21(2)13-9-6-10-14-15(13)16(20-22-14)19-17(23)18-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea?
1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea has a molecular weight of 326.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(dimethylamino)-1,2-benzoxazol-3-yl]thiourea is sourced from PubChem (CID 15982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).