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

C24H21N3OS — CID 18884851

IUPAC1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea
SMILESCc1ccc(-c2cc3ccccc3o/c2=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H21N3OS/c1-16-10-12-18(13-11-16)21-15-19-7-3-4-9-22(19)28-23(21)26-27-24(29)25-20-8-5-6-17(2)14-20/h3-15H,1-2H3,(H2,25,27,29)/b26-23+
InChIKeyLPHWQQHRKRARRL-WNAAXNPUSA-N
MW399.52 g/mol
LogP5.52
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea (PubChem CID 18884851) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea
PubChem CID18884851
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea
SMILESCc1ccc(-c2cc3ccccc3o/c2=N/NC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H21N3OS/c1-16-10-12-18(13-11-16)21-15-19-7-3-4-9-22(19)28-23(21)26-27-24(29)25-20-8-5-6-17(2)14-20/h3-15H,1-2H3,(H2,25,27,29)/b26-23+
InChIKeyLPHWQQHRKRARRL-WNAAXNPUSA-N
XLogP5.52
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.52
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-[(E)-[3-(4-bromophenyl)chromen-2-ylidene]amino]-3-(3-methylphenyl)thiourea
CID 18884853
2-hydroxyimino-N-(3-methylphenyl)chromene-3-carboxamide
CID 4313217
1-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
CID 12881181
[(3-acetylchromen-2-ylidene)amino]thiourea
CID 123442126
1-(3-methylphenyl)-3-[(Z)-(2-methyl-1-phenylpropylidene)amino]thiourea
CID 6510688
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea (CID 18884851) is 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea is Cc1ccc(-c2cc3ccccc3o/c2=N/NC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea?
The InChIKey is LPHWQQHRKRARRL-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-16-10-12-18(13-11-16)21-15-19-7-3-4-9-22(19)28-23(21)26-27-24(29)25-20-8-5-6-17(2)14-20/h3-15H,1-2H3,(H2,25,27,29)/b26-23+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea?
1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea has a molecular weight of 399.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(E)-[3-(4-methylphenyl)chromen-2-ylidene]amino]thiourea is sourced from PubChem (CID 18884851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).