1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea

C11H19BrN4OS — CID 19464873

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C11H19BrN4OS/c1-15(11(18)13-5-4-6-17-3)8-10-9(12)7-14-16(10)2/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyJZJBJUJPAPZVNG-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.53
Rot. Bonds6

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 19464873) has the molecular formula C11H19BrN4OS and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID19464873
Molecular FormulaC11H19BrN4OS
Molecular Weight335.27 g/mol
Exact Mass334.05
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C11H19BrN4OS/c1-15(11(18)13-5-4-6-17-3)8-10-9(12)7-14-16(10)2/h7H,4-6,8H2,1-3H3,(H,13,18)
InChIKeyJZJBJUJPAPZVNG-UHFFFAOYSA-N
XLogP1.53
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19465047
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
2-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662838
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 115571244
4-bromo-1-ethyl-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 19476830
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 116508676
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea (CID 19464873) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)Cc1c(Br)cnn1C.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is JZJBJUJPAPZVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4OS/c1-15(11(18)13-5-4-6-17-3)8-10-9(12)7-14-16(10)2/h7H,4-6,8H2,1-3H3,(H,13,18).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 335.27 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 19464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).