1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea

C13H22BrN5OS — CID 3711958

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H22BrN5OS/c1-4-5-7-15-13(21)17-16-11(20)6-8-19-10(3)12(14)9(2)18-19/h4-8H2,1-3H3,(H,16,20)(H2,15,17,21)
InChIKeyAJROVUWRGYOUKB-UHFFFAOYSA-N
MW376.32 g/mol
LogP1.95
Rot. Bonds6

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea (PubChem CID 3711958) has the molecular formula C13H22BrN5OS and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea
PubChem CID3711958
Molecular FormulaC13H22BrN5OS
Molecular Weight376.32 g/mol
Exact Mass375.07
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H22BrN5OS/c1-4-5-7-15-13(21)17-16-11(20)6-8-19-10(3)12(14)9(2)18-19/h4-8H2,1-3H3,(H,16,20)(H2,15,17,21)
InChIKeyAJROVUWRGYOUKB-UHFFFAOYSA-N
XLogP1.95
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea (CID 3711958) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea is CCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea?
The InChIKey is AJROVUWRGYOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5OS/c1-4-5-7-15-13(21)17-16-11(20)6-8-19-10(3)12(14)9(2)18-19/h4-8H2,1-3H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea has a molecular weight of 376.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-butylthiourea is sourced from PubChem (CID 3711958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).