1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C15H23BrN6S — CID 19334293

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C15H23BrN6S/c1-12-9-13(2)22(20-12)8-4-6-18-15(23)17-5-3-7-21-11-14(16)10-19-21/h9-11H,3-8H2,1-2H3,(H2,17,18,23)
InChIKeyFFHMVJBEVXMKIZ-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.40
Rot. Bonds8

About 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334293) has the molecular formula C15H23BrN6S and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19334293
Molecular FormulaC15H23BrN6S
Molecular Weight399.36 g/mol
Exact Mass398.09
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCCCn2cc(Br)cn2)n1
InChIInChI=1S/C15H23BrN6S/c1-12-9-13(2)22(20-12)8-4-6-18-15(23)17-5-3-7-21-11-14(16)10-19-21/h9-11H,3-8H2,1-2H3,(H2,17,18,23)
InChIKeyFFHMVJBEVXMKIZ-UHFFFAOYSA-N
XLogP2.40
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.40
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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Related Compounds

1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445663
1-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573251
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324813
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19397448
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-amino-3-[2-(4-bromopyrazol-1-yl)ethyl]thiourea
CID 130563777
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 19517837
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525923
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78895723

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19334293) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCCCn2cc(Br)cn2)n1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is FFHMVJBEVXMKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN6S/c1-12-9-13(2)22(20-12)8-4-6-18-15(23)17-5-3-7-21-11-14(16)10-19-21/h9-11H,3-8H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 399.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).