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

C12H22BrN5S — CID 19464874

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
SMILESCN(C)CCCNC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C12H22BrN5S/c1-16(2)7-5-6-14-12(19)17(3)9-11-10(13)8-15-18(11)4/h8H,5-7,9H2,1-4H3,(H,14,19)
InChIKeyPGXXRNIZTHKOHF-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.44
Rot. Bonds6

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

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea (PubChem CID 19464874) has the molecular formula C12H22BrN5S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
PubChem CID19464874
Molecular FormulaC12H22BrN5S
Molecular Weight348.31 g/mol
Exact Mass347.08
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
SMILESCN(C)CCCNC(=S)N(C)Cc1c(Br)cnn1C
InChIInChI=1S/C12H22BrN5S/c1-16(2)7-5-6-14-12(19)17(3)9-11-10(13)8-15-18(11)4/h8H,5-7,9H2,1-4H3,(H,14,19)
InChIKeyPGXXRNIZTHKOHF-UHFFFAOYSA-N
XLogP1.44
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.44
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-methoxypropyl)-1-methylthiourea
CID 19464873
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
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19465047
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464930
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloropyrazol-1-yl)-N-methylpropanamide
CID 19458490
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea (CID 19464874) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea is CN(C)CCCNC(=S)N(C)Cc1c(Br)cnn1C.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea?
The InChIKey is PGXXRNIZTHKOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN5S/c1-16(2)7-5-6-14-12(19)17(3)9-11-10(13)8-15-18(11)4/h8H,5-7,9H2,1-4H3,(H,14,19).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea has a molecular weight of 348.31 g/mol, XLogP of 1.44, 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-(dimethylamino)propyl]-1-methylthiourea is sourced from PubChem (CID 19464874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).