1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea

C24H22BrN5S — CID 137333629

IUPAC1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22BrN5S/c1-30(2)19-13-11-18(12-14-19)27-24(31)29-26-15-21-20-5-3-4-6-22(20)28-23(21)16-7-9-17(25)10-8-16/h3-15,28H,1-2H3,(H2,27,29,31)/b26-15+
InChIKeyVTMURUIHYOBRAT-CVKSISIWSA-N
MW492.45 g/mol
LogP5.98
Rot. Bonds5

About 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea

1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 137333629) has the molecular formula C24H22BrN5S and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID137333629
Molecular FormulaC24H22BrN5S
Molecular Weight492.45 g/mol
Exact Mass491.08
IUPAC Name1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C24H22BrN5S/c1-30(2)19-13-11-18(12-14-19)27-24(31)29-26-15-21-20-5-3-4-6-22(20)28-23(21)16-7-9-17(25)10-8-16/h3-15,28H,1-2H3,(H2,27,29,31)/b26-15+
InChIKeyVTMURUIHYOBRAT-CVKSISIWSA-N
XLogP5.98
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea (CID 137333629) is 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)N/N=C/c2c(-c3ccc(Br)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is VTMURUIHYOBRAT-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22BrN5S/c1-30(2)19-13-11-18(12-14-19)27-24(31)29-26-15-21-20-5-3-4-6-22(20)28-23(21)16-7-9-17(25)10-8-16/h3-15,28H,1-2H3,(H2,27,29,31)/b26-15+.
What are the key properties of 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea?
1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 492.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 137333629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).