1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea

C10H16BrN5OS — CID 146324542

IUPAC1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C10H16BrN5OS/c1-4-12-10(18)14-13-8(17)5-16-7(3)9(11)6(2)15-16/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyOIPUSFROIABOAV-UHFFFAOYSA-N
MW334.24 g/mol
LogP0.78
Rot. Bonds3

About 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea

1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea (PubChem CID 146324542) has the molecular formula C10H16BrN5OS and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
PubChem CID146324542
Molecular FormulaC10H16BrN5OS
Molecular Weight334.24 g/mol
Exact Mass333.03
IUPAC Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C10H16BrN5OS/c1-4-12-10(18)14-13-8(17)5-16-7(3)9(11)6(2)15-16/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyOIPUSFROIABOAV-UHFFFAOYSA-N
XLogP0.78
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea (CID 146324542) is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea?
The InChIKey is OIPUSFROIABOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5OS/c1-4-12-10(18)14-13-8(17)5-16-7(3)9(11)6(2)15-16/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18).
What are the key properties of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea?
1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea has a molecular weight of 334.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea is sourced from PubChem (CID 146324542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).