1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C16H19N5OS — CID 71712718

IUPAC1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1nc2ccc(NC(=S)NCCCn3cncc3C)cc2o1
InChIInChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-14-15(8-13)22-12(2)19-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23)
InChIKeyIJMOSZWKRGKIPD-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.02
Rot. Bonds5

About 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712718) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712718
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1nc2ccc(NC(=S)NCCCn3cncc3C)cc2o1
InChIInChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-14-15(8-13)22-12(2)19-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23)
InChIKeyIJMOSZWKRGKIPD-UHFFFAOYSA-N
XLogP3.02
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea
CID 1472997
2-(5-methylfuran-2-yl)-N-phenylimidazo[1,2-a]pyrazin-3-amine
CID 5308934
4-(2-(4-(dimethylamino)phenylamino)benzo[d]oxazol-5-yloxy)-N-methylpicolinamide
CID 22040397
2-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
CID 66679503
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methylpropyl)-1,3-benzoxazol-4-amine
CID 66679957
CID 137547626
CID 137547626
2-(3-Aminopiperidin-1-yl)-5-(1,3-benzoxazol-2-ylmethyl)-3-but-2-ynylimidazo[4,5-d]pyridazin-4-one
CID 44449038
1-(1,3-Benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 71712715
1-(2-Methyl-1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 71712716
2-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-benzoxazol-4-amine
CID 66679340
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(2-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 66679376
N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine
CID 71233803

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712718) is 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1nc2ccc(NC(=S)NCCCn3cncc3C)cc2o1.
What is the InChIKey of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is IJMOSZWKRGKIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-9-17-10-21(11)7-3-6-18-16(23)20-13-4-5-14-15(8-13)22-12(2)19-14/h4-5,8-10H,3,6-7H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzoxazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).