1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

C12H17BrN6S — CID 19327017

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2c(Br)cnn2C)cn1
InChIInChI=1S/C12H17BrN6S/c1-3-19-8-9(5-17-19)4-14-12(20)15-7-11-10(13)6-16-18(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,20)
InChIKeyLUDSGFOYYRFNPS-UHFFFAOYSA-N
MW357.28 g/mol
LogP1.56
Rot. Bonds5

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19327017) has the molecular formula C12H17BrN6S and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID19327017
Molecular FormulaC12H17BrN6S
Molecular Weight357.28 g/mol
Exact Mass356.04
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCc2c(Br)cnn2C)cn1
InChIInChI=1S/C12H17BrN6S/c1-3-19-8-9(5-17-19)4-14-12(20)15-7-11-10(13)6-16-18(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,20)
InChIKeyLUDSGFOYYRFNPS-UHFFFAOYSA-N
XLogP1.56
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342950
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]propanamide
CID 19296614
1-(2,4-dimethylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325118
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
2-(4-bromopyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
CID 19524572
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 17269510
2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126001
1-methyl-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 19326723
1-(1-ethylpyrazol-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122166789
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 19327017) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCc2c(Br)cnn2C)cn1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is LUDSGFOYYRFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6S/c1-3-19-8-9(5-17-19)4-14-12(20)15-7-11-10(13)6-16-18(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,20).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 357.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19327017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).