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

C15H17N5OS — CID 71712715

IUPAC1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2ocnc2c1
InChIInChI=1S/C15H17N5OS/c1-11-8-16-9-20(11)6-2-5-17-15(22)19-12-3-4-14-13(7-12)18-10-21-14/h3-4,7-10H,2,5-6H2,1H3,(H2,17,19,22)
InChIKeyNCJKVPOZDVVSFK-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.71
Rot. Bonds5

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

1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712715) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712715
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2ocnc2c1
InChIInChI=1S/C15H17N5OS/c1-11-8-16-9-20(11)6-2-5-17-15(22)19-12-3-4-14-13(7-12)18-10-21-14/h3-4,7-10H,2,5-6H2,1H3,(H2,17,19,22)
InChIKeyNCJKVPOZDVVSFK-UHFFFAOYSA-N
XLogP2.71
TPSA67.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712715) is 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1cncn1CCCNC(=S)Nc1ccc2ocnc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is NCJKVPOZDVVSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-11-8-16-9-20(11)6-2-5-17-15(22)19-12-3-4-14-13(7-12)18-10-21-14/h3-4,7-10H,2,5-6H2,1H3,(H2,17,19,22).
What are the key properties of 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).