1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea

C14H14BrN3O2S — CID 998878

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C14H14BrN3O2S/c1-8-3-4-9(2)10(7-8)16-14(21)18-17-13(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,17,19)(H2,16,18,21)
InChIKeyZBCDIULMPGHKDR-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.29
Rot. Bonds2

About 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea

1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 998878) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID998878
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C14H14BrN3O2S/c1-8-3-4-9(2)10(7-8)16-14(21)18-17-13(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,17,19)(H2,16,18,21)
InChIKeyZBCDIULMPGHKDR-UHFFFAOYSA-N
XLogP3.29
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-Furoyl)-N-phenylhydrazinecarbothioamide
CID 736799
2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
5-bromo-N-[(2,6-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 2234382
1-[[2-Furanyl(oxo)methyl]amino]-3-(3-methylphenyl)thiourea
CID 844572
1-Benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
CID 999669
2-(5-bromo-2-furoyl)-N-(3-methylphenyl)hydrazinecarbothioamide
CID 1001235
2-(2-furoyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 703423
N-(2,5-dimethylphenyl)-2-(2-furoyl)hydrazinecarbothioamide
CID 843862
5-bromo-N-[(2,4-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1014955
5-bromo-N-{[(2,3-dimethylphenyl)amino]carbonothioyl}-2-furamide
CID 1015613
2-(5-bromo-2-furoyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1296071
N-(3-acetylphenyl)-2-(2-furoyl)hydrazinecarbothioamide
CID 1298308

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea (CID 998878) is 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is ZBCDIULMPGHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-8-3-4-9(2)10(7-8)16-14(21)18-17-13(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea?
1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 368.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 998878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).