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

C15H23BrN6S — CID 19573058

IUPAC1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2cc(Br)c(C)n2)c(C)n1
InChIInChI=1S/C15H23BrN6S/c1-4-21-9-13(11(2)19-21)8-18-15(23)17-6-5-7-22-10-14(16)12(3)20-22/h9-10H,4-8H2,1-3H3,(H2,17,18,23)
InChIKeyNNRWDORDHCNBCD-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.53
Rot. Bonds7

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

1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19573058) has the molecular formula C15H23BrN6S and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19573058
Molecular FormulaC15H23BrN6S
Molecular Weight399.36 g/mol
Exact Mass398.09
IUPAC Name1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2cc(Br)c(C)n2)c(C)n1
InChIInChI=1S/C15H23BrN6S/c1-4-21-9-13(11(2)19-21)8-18-15(23)17-6-5-7-22-10-14(16)12(3)20-22/h9-10H,4-8H2,1-3H3,(H2,17,18,23)
InChIKeyNNRWDORDHCNBCD-UHFFFAOYSA-N
XLogP2.53
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.53
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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19584398
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571854
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
1-[3-(dimethylamino)propyl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324881
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19573041
(E)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19329977
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573051

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19573058) is 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)NCCCn2cc(Br)c(C)n2)c(C)n1.
What is the InChIKey of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is NNRWDORDHCNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN6S/c1-4-21-9-13(11(2)19-21)8-18-15(23)17-6-5-7-22-10-14(16)12(3)20-22/h9-10H,4-8H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 399.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19573058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).