1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

C12H15BrN4OS — CID 19571998

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)NCc2ccco2)n1
InChIInChI=1S/C12H15BrN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h3-5,8H,2,6-7H2,1H3,(H2,14,15,19)
InChIKeyVADIXOYGYBXFFU-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.42
Rot. Bonds5

About 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19571998) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19571998
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCn1cc(Br)c(CNC(=S)NCc2ccco2)n1
InChIInChI=1S/C12H15BrN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h3-5,8H,2,6-7H2,1H3,(H2,14,15,19)
InChIKeyVADIXOYGYBXFFU-UHFFFAOYSA-N
XLogP2.42
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,4-dichlorophenyl)thiourea
CID 19572034
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dichlorophenyl)thiourea
CID 19572007
4-[(2-bromobenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400207
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397160
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19572008
1-ethyl-N-(furan-2-ylmethyl)-3-methylpyrazol-4-amine
CID 19626815
1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17282055
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397094
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-iodobenzamide
CID 19333078

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 19571998) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is CCn1cc(Br)c(CNC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VADIXOYGYBXFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h3-5,8H,2,6-7H2,1H3,(H2,14,15,19).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 343.25 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19571998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).