1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea

C15H19BrN4S — CID 19573015

IUPAC1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCn2cc(Br)c(C)n2)c1
InChIInChI=1S/C15H19BrN4S/c1-11-5-3-6-13(9-11)18-15(21)17-7-4-8-20-10-14(16)12(2)19-20/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,21)
InChIKeyKEJHTBNQKGMNJD-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.64
Rot. Bonds5

About 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea (PubChem CID 19573015) has the molecular formula C15H19BrN4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
PubChem CID19573015
Molecular FormulaC15H19BrN4S
Molecular Weight367.32 g/mol
Exact Mass366.05
IUPAC Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCn2cc(Br)c(C)n2)c1
InChIInChI=1S/C15H19BrN4S/c1-11-5-3-6-13(9-11)18-15(21)17-7-4-8-20-10-14(16)12(2)19-20/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,21)
InChIKeyKEJHTBNQKGMNJD-UHFFFAOYSA-N
XLogP3.64
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylphenyl)thiourea
CID 17269871
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19573041
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573051
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19329942
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19573058
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(4-chlorophenyl)urea
CID 19334044
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea (CID 19573015) is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCCn2cc(Br)c(C)n2)c1.
What is the InChIKey of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
The InChIKey is KEJHTBNQKGMNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4S/c1-11-5-3-6-13(9-11)18-15(21)17-7-4-8-20-10-14(16)12(2)19-20/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea?
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea has a molecular weight of 367.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19573015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).