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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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).