1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea

C21H19N5S — CID 3328210

IUPAC1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
SMILESCN(C)c1ccc(NC(=S)Nc2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C21H19N5S/c1-26(2)16-9-7-15(8-10-16)24-21(27)25-18-13-14-5-3-11-22-19(14)20-17(18)6-4-12-23-20/h3-13H,1-2H3,(H2,24,25,27)
InChIKeyPREAIJBPLHHGJJ-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.66
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea

1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea (PubChem CID 3328210) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
PubChem CID3328210
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
SMILESCN(C)c1ccc(NC(=S)Nc2cc3cccnc3c3ncccc23)cc1
InChIInChI=1S/C21H19N5S/c1-26(2)16-9-7-15(8-10-16)24-21(27)25-18-13-14-5-3-11-22-19(14)20-17(18)6-4-12-23-20/h3-13H,1-2H3,(H2,24,25,27)
InChIKeyPREAIJBPLHHGJJ-UHFFFAOYSA-N
XLogP4.66
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
CID 126197076
1-(1,7-phenanthrolin-6-yl)-3-propan-2-ylthiourea
CID 3983344
6-[4-(dimethylamino)anilino]quinoline-5,8-diol
CID 135453963
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
1-(1,7-phenanthrolin-6-yl)-3-prop-2-enylthiourea
CID 3883419
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202
(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
CID 126326019
N-[4-(dimethylamino)phenyl]-5-(quinolin-8-ylamino)pyridine-2-carboxamide
CID 109200554
N-[[6-[(1,10-phenanthrolin-5-ylamino)methyl]-2-pyridinyl]methyl]-1,10-phenanthrolin-5-amine
CID 132513904
N-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475032
1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
CID 75479835

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea (CID 3328210) is 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea is CN(C)c1ccc(NC(=S)Nc2cc3cccnc3c3ncccc23)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea?
The InChIKey is PREAIJBPLHHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c1-26(2)16-9-7-15(8-10-16)24-21(27)25-18-13-14-5-3-11-22-19(14)20-17(18)6-4-12-23-20/h3-13H,1-2H3,(H2,24,25,27).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea has a molecular weight of 373.49 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea is sourced from PubChem (CID 3328210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).