carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea

C24H27FN4O2S — CID 161476130

IUPACcarbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea
SMILESO=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(CN3CCCC3)c(F)c2)C(C)C)cc1C
InChIInChI=1S/C23H27FN4S.CO2/c1-16(2)28(23(29)26-19-8-10-22(25-4)17(3)13-19)20-9-7-18(21(24)14-20)15-27-11-5-6-12-27;2-1-3/h7-10,13-14,16H,5-6,11-12,15H2,1-3H3,(H,26,29);
InChIKeyWDSXAEFGJTUQFD-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.31
Rot. Bonds5

About carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea

carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea (PubChem CID 161476130) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Namecarbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea
PubChem CID161476130
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Namecarbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea
SMILESO=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(CN3CCCC3)c(F)c2)C(C)C)cc1C
InChIInChI=1S/C23H27FN4S.CO2/c1-16(2)28(23(29)26-19-8-10-22(25-4)17(3)13-19)20-9-7-18(21(24)14-20)15-27-11-5-6-12-27;2-1-3/h7-10,13-14,16H,5-6,11-12,15H2,1-3H3,(H,26,29);
InChIKeyWDSXAEFGJTUQFD-UHFFFAOYSA-N
XLogP5.31
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 147725844
carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide
CID 162189907
2-[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamothioyl]-3-fluoro-4-(piperidin-1-ylmethyl)anilino]-2-methylpropanoic acid
CID 51347165
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzenethiol
CID 91656590
N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100684851
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065
N-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 12883574
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
1-[[2-fluoro-4-(isocyanatomethyl)phenyl]methyl]piperidine
CID 117373719
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea?
The IUPAC name of carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea (CID 161476130) is carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea?
The canonical SMILES for carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea is O=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(CN3CCCC3)c(F)c2)C(C)C)cc1C.
What is the InChIKey of carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea?
The InChIKey is WDSXAEFGJTUQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4S.CO2/c1-16(2)28(23(29)26-19-8-10-22(25-4)17(3)13-19)20-9-7-18(21(24)14-20)15-27-11-5-6-12-27;2-1-3/h7-10,13-14,16H,5-6,11-12,15H2,1-3H3,(H,26,29);.
What are the key properties of carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea?
carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea has a molecular weight of 454.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 161476130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).