1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

C12H14BrN5O2S — CID 1298560

IUPAC1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Br
InChIInChI=1S/C12H14BrN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21)
InChIKeyDTGQBAQCPOUVKP-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.39
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 1298560) has the molecular formula C12H14BrN5O2S and a molecular weight of 372.25 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID1298560
Molecular FormulaC12H14BrN5O2S
Molecular Weight372.25 g/mol
Exact Mass371.01
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Br
InChIInChI=1S/C12H14BrN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21)
InChIKeyDTGQBAQCPOUVKP-UHFFFAOYSA-N
XLogP1.39
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 1298560) is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cc1nn(C)c(C(=O)NNC(=S)NCc2ccco2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is DTGQBAQCPOUVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2S/c1-7-9(13)10(18(2)17-7)11(19)15-16-12(21)14-6-8-4-3-5-20-8/h3-5H,6H2,1-2H3,(H,15,19)(H2,14,16,21).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 372.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1298560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).