1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea

C16H17BrN6S — CID 3001142

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
SMILESCc1cc2nn(CCNC(=S)Nc3ccc(Br)cn3)nc2cc1C
InChIInChI=1S/C16H17BrN6S/c1-10-7-13-14(8-11(10)2)22-23(21-13)6-5-18-16(24)20-15-4-3-12(17)9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,24)
InChIKeyVHHBIUGQQVIUQZ-UHFFFAOYSA-N
MW405.33 g/mol
LogP3.19
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea (PubChem CID 3001142) has the molecular formula C16H17BrN6S and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
PubChem CID3001142
Molecular FormulaC16H17BrN6S
Molecular Weight405.33 g/mol
Exact Mass404.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
SMILESCc1cc2nn(CCNC(=S)Nc3ccc(Br)cn3)nc2cc1C
InChIInChI=1S/C16H17BrN6S/c1-10-7-13-14(8-11(10)2)22-23(21-13)6-5-18-16(24)20-15-4-3-12(17)9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,24)
InChIKeyVHHBIUGQQVIUQZ-UHFFFAOYSA-N
XLogP3.19
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.19
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-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea (CID 3001142) is 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea is Cc1cc2nn(CCNC(=S)Nc3ccc(Br)cn3)nc2cc1C.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea?
The InChIKey is VHHBIUGQQVIUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6S/c1-10-7-13-14(8-11(10)2)22-23(21-13)6-5-18-16(24)20-15-4-3-12(17)9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,24).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea has a molecular weight of 405.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).