CID 137453163

C20H29N4O2S- — CID 137453163

IUPAC—
SMILESCC(C)N1CCC(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)N1C
InChIInChI=1S/C20H29N4O2S/c1-13(2)24-11-10-18(23(24)3)27(26)22-20(25)21-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19/h12-13,18H,4-11H2,1-3H3,(H,21,25)/q-1
InChIKeyGNFCGRSJXMJHFW-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.63
Rot. Bonds3

About CID 137453163

CID 137453163 (PubChem CID 137453163) has the molecular formula C20H29N4O2S- and a molecular weight of 389.55 g/mol.

Molecular Properties

Compound NameCID 137453163
PubChem CID137453163
Molecular FormulaC20H29N4O2S-
Molecular Weight389.55 g/mol
Exact Mass389.20
IUPAC Name—
SMILESCC(C)N1CCC(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)N1C
InChIInChI=1S/C20H29N4O2S/c1-13(2)24-11-10-18(23(24)3)27(26)22-20(25)21-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19/h12-13,18H,4-11H2,1-3H3,(H,21,25)/q-1
InChIKeyGNFCGRSJXMJHFW-UHFFFAOYSA-N
XLogP3.63
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 146610656
CID 146610656
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-4-yl)methylsulfonyl]urea
CID 155224223
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-propan-2-ylazetidin-3-yl)sulfonylazanide
CID 155658508
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-(1-propan-2-ylpyrrolidin-3-yl)sulfamoyl]urea;N-methyl-1-propan-2-ylpyrrolidin-3-amine
CID 165019387
1-[amino-oxo-(2-propan-2-yl-1,5-dihydropyrazol-5-yl)-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610602
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
CID 164793573
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1-methylazetidin-3-yl)piperidin-4-yl]sulfonylazanide
CID 155658633
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(1-hydroxypropan-2-yl)azetidin-3-yl]sulfinylurea
CID 142513156
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514

Frequently Asked Questions

What is the IUPAC name of CID 137453163?
The IUPAC name of CID 137453163 (CID 137453163) is not available.
What is the SMILES notation for CID 137453163?
The canonical SMILES for CID 137453163 is CC(C)N1CCC(/[S-](=O)=N/C(=O)Nc2c3c(cc4c2CCC4)CCC3)N1C.
What is the InChIKey of CID 137453163?
The InChIKey is GNFCGRSJXMJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4O2S/c1-13(2)24-11-10-18(23(24)3)27(26)22-20(25)21-19-16-8-4-6-14(16)12-15-7-5-9-17(15)19/h12-13,18H,4-11H2,1-3H3,(H,21,25)/q-1.
What are the key properties of CID 137453163?
CID 137453163 has a molecular weight of 389.55 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137453163 is sourced from PubChem (CID 137453163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).