1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C12H12N6S2 — CID 56991330

IUPAC1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCn1nnc2ccccc21)Nc1nccs1
InChIInChI=1S/C12H12N6S2/c19-11(15-12-14-6-8-20-12)13-5-7-18-10-4-2-1-3-9(10)16-17-18/h1-4,6,8H,5,7H2,(H2,13,14,15,19)
InChIKeyCMXBTHZNVZJWOI-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.87
Rot. Bonds4

About 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 56991330) has the molecular formula C12H12N6S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID56991330
Molecular FormulaC12H12N6S2
Molecular Weight304.40 g/mol
Exact Mass304.06
IUPAC Name1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCn1nnc2ccccc21)Nc1nccs1
InChIInChI=1S/C12H12N6S2/c19-11(15-12-14-6-8-20-12)13-5-7-18-10-4-2-1-3-9(10)16-17-18/h1-4,6,8H,5,7H2,(H2,13,14,15,19)
InChIKeyCMXBTHZNVZJWOI-UHFFFAOYSA-N
XLogP1.87
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 56991330) is 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCn1nnc2ccccc21)Nc1nccs1.
What is the InChIKey of 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is CMXBTHZNVZJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S2/c19-11(15-12-14-6-8-20-12)13-5-7-18-10-4-2-1-3-9(10)16-17-18/h1-4,6,8H,5,7H2,(H2,13,14,15,19).
What are the key properties of 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 304.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 56991330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).