1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea

C23H18BrN3OS — CID 18884853

IUPAC1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=c2/oc3ccccc3cc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H18BrN3OS/c1-15-5-4-7-19(13-15)25-23(29)27-26-22-20(16-9-11-18(24)12-10-16)14-17-6-2-3-8-21(17)28-22/h2-14H,1H3,(H2,25,27,29)/b26-22+
InChIKeyXOEYPAUQBQGTOY-XTCLZLMSSA-N
MW464.39 g/mol
LogP5.97
Rot. Bonds3

About 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea

1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea (PubChem CID 18884853) has the molecular formula C23H18BrN3OS and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea
PubChem CID18884853
Molecular FormulaC23H18BrN3OS
Molecular Weight464.39 g/mol
Exact Mass463.04
IUPAC Name1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=c2/oc3ccccc3cc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C23H18BrN3OS/c1-15-5-4-7-19(13-15)25-23(29)27-26-22-20(16-9-11-18(24)12-10-16)14-17-6-2-3-8-21(17)28-22/h2-14H,1H3,(H2,25,27,29)/b26-22+
InChIKeyXOEYPAUQBQGTOY-XTCLZLMSSA-N
XLogP5.97
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.97
H-Bond Donors ≤ 52
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

1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea
CID 18884851
2-hydroxyimino-N-(3-methylphenyl)chromene-3-carboxamide
CID 4313217
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
1-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786
1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
CID 12881181
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea (CID 18884853) is 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=c2/oc3ccccc3cc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is XOEYPAUQBQGTOY-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H18BrN3OS/c1-15-5-4-7-19(13-15)25-23(29)27-26-22-20(16-9-11-18(24)12-10-16)14-17-6-2-3-8-21(17)28-22/h2-14H,1H3,(H2,25,27,29)/b26-22+.
What are the key properties of 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea?
1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 464.39 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 18884853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).