CID 153389752

C21H27FN4O3S2 — CID 153389752

IUPAC—
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)/[N+](c1sc(C(C)(C)O)cc1F)=[S-](/N)=O
InChIInChI=1S/C21H27FN4O3S2/c1-11(2)14-7-13(10-23)8-15(12(3)4)18(14)25-20(27)26(31(24)29)19-16(22)9-17(30-19)21(5,6)28/h7-9,11-12,28H,1-6H3,(H2,24,29)(H,25,27)
InChIKeyYAPGMMFSMYRJPN-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.13
Rot. Bonds5

About CID 153389752

CID 153389752 (PubChem CID 153389752) has the molecular formula C21H27FN4O3S2 and a molecular weight of 466.60 g/mol.

Molecular Properties

Compound NameCID 153389752
PubChem CID153389752
Molecular FormulaC21H27FN4O3S2
Molecular Weight466.60 g/mol
Exact Mass466.15
IUPAC Name—
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)/[N+](c1sc(C(C)(C)O)cc1F)=[S-](/N)=O
InChIInChI=1S/C21H27FN4O3S2/c1-11(2)14-7-13(10-23)8-15(12(3)4)18(14)25-20(27)26(31(24)29)19-16(22)9-17(30-19)21(5,6)28/h7-9,11-12,28H,1-6H3,(H2,24,29)(H,25,27)
InChIKeyYAPGMMFSMYRJPN-UHFFFAOYSA-N
XLogP5.13
TPSA119.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 146450733
1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
CID 158522542
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-methylideneurea
CID 146603384
1-[amino-[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453194
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea
CID 146611023
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
CID 167147932
1-[amino-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea
CID 137453039
(2S)-2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3-dimethylbutanamide
CID 61178263
ethane;[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;molecular hydrogen
CID 153396054
1-[4-cyano-2,6-di(propan-2-yl)phenyl]-3-[[5-(1-hydroxycyclopentyl)-1,3-thiazol-2-yl]sulfonyl]urea
CID 142588101
2-amino-N-(5-cyano-3-fluoro-2-methylphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79797820
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502

Frequently Asked Questions

What is the IUPAC name of CID 153389752?
The IUPAC name of CID 153389752 (CID 153389752) is not available.
What is the SMILES notation for CID 153389752?
The canonical SMILES for CID 153389752 is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)/[N+](c1sc(C(C)(C)O)cc1F)=[S-](/N)=O.
What is the InChIKey of CID 153389752?
The InChIKey is YAPGMMFSMYRJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S2/c1-11(2)14-7-13(10-23)8-15(12(3)4)18(14)25-20(27)26(31(24)29)19-16(22)9-17(30-19)21(5,6)28/h7-9,11-12,28H,1-6H3,(H2,24,29)(H,25,27).
What are the key properties of CID 153389752?
CID 153389752 has a molecular weight of 466.60 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153389752 is sourced from PubChem (CID 153389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).