1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea

C30H46N5OPS — CID 4097207

IUPAC1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C30H46N5OPS/c1-30(2,3)37(34-21-11-5-6-12-22-34,35-23-13-7-8-14-24-35)33-29(38)32-26-19-17-25(18-20-26)31-27-15-9-10-16-28(27)36-4/h9-10,15-20,31H,5-8,11-14,21-24H2,1-4H3,(H,32,38)
InChIKeyWBIKOANLPMATBN-UHFFFAOYSA-N
MW555.77 g/mol
LogP8.72
Rot. Bonds6

About 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea (PubChem CID 4097207) has the molecular formula C30H46N5OPS and a molecular weight of 555.77 g/mol. Its IUPAC name is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea
PubChem CID4097207
Molecular FormulaC30H46N5OPS
Molecular Weight555.77 g/mol
Exact Mass555.32
IUPAC Name1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)cc1
InChIInChI=1S/C30H46N5OPS/c1-30(2,3)37(34-21-11-5-6-12-22-34,35-23-13-7-8-14-24-35)33-29(38)32-26-19-17-25(18-20-26)31-27-15-9-10-16-28(27)36-4/h9-10,15-20,31H,5-8,11-14,21-24H2,1-4H3,(H,32,38)
InChIKeyWBIKOANLPMATBN-UHFFFAOYSA-N
XLogP8.72
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-phenylthiourea
CID 23908864
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 5207775
N-[4-(2-methoxyanilino)phenyl]cyclopropanecarboxamide
CID 112987323
1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2487896
2-methoxy-N-phenylaniline
CID 10910514
1-(tert-butyl-morpholin-4-yl-phenyl-λ5-phosphanylidene)-3-(4-methoxyphenyl)thiourea
CID 23820411
N-(2-methoxyphenyl)-2,2-dimethyl-N'-(4-piperidin-1-ylphenyl)propanediamide
CID 108969323
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
(3S)-1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 94857559
(1Z)-1-[(2-methoxyanilino)-(2-methoxyphenyl)methylidene]-3-phenylthiourea
CID 24884682
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157
2-(2-methoxyanilino)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54817219

Frequently Asked Questions

What is the IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The IUPAC name of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea (CID 4097207) is 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea.
What is the SMILES notation for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The canonical SMILES for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea is COc1ccccc1Nc1ccc(NC(=S)N=P(N2CCCCCC2)(N2CCCCCC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea?
The InChIKey is WBIKOANLPMATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N5OPS/c1-30(2,3)37(34-21-11-5-6-12-22-34,35-23-13-7-8-14-24-35)33-29(38)32-26-19-17-25(18-20-26)31-27-15-9-10-16-28(27)36-4/h9-10,15-20,31H,5-8,11-14,21-24H2,1-4H3,(H,32,38).
What are the key properties of 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea?
1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea has a molecular weight of 555.77 g/mol, XLogP of 8.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(azepan-1-yl)-tert-butyl-λ5-phosphanylidene]-3-[4-(2-methoxyanilino)phenyl]thiourea is sourced from PubChem (CID 4097207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).