CID 174038236

C21H26N3O3S2- — CID 174038236

IUPAC—
SMILESCC1CCc2c1nc1c(c2NC(=O)/N=[S-](=O)/c2cc(C(C)(C)O)cs2)CCC1C
InChIInChI=1S/C21H26N3O3S2/c1-11-5-7-14-17(11)22-18-12(2)6-8-15(18)19(14)23-20(25)24-29(27)16-9-13(10-28-16)21(3,4)26/h9-12,26H,5-8H2,1-4H3,(H,22,23,25)/q-1
InChIKeyKYIOTJAHIALTHG-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.21
Rot. Bonds3

About CID 174038236

CID 174038236 (PubChem CID 174038236) has the molecular formula C21H26N3O3S2- and a molecular weight of 432.59 g/mol.

Molecular Properties

Compound NameCID 174038236
PubChem CID174038236
Molecular FormulaC21H26N3O3S2-
Molecular Weight432.59 g/mol
Exact Mass432.14
IUPAC Name—
SMILESCC1CCc2c1nc1c(c2NC(=O)/N=[S-](=O)/c2cc(C(C)(C)O)cs2)CCC1C
InChIInChI=1S/C21H26N3O3S2/c1-11-5-7-14-17(11)22-18-12(2)6-8-15(18)19(14)23-20(25)24-29(27)16-9-13(10-28-16)21(3,4)26/h9-12,26H,5-8H2,1-4H3,(H,22,23,25)/q-1
InChIKeyKYIOTJAHIALTHG-UHFFFAOYSA-N
XLogP5.21
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[(4R)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 155023441
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2,7-dimethyl-3-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618197
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl]urea
CID 175839069
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(2-cyclopropyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
CID 146617753
CID 146611191
CID 146611191
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(3-cyclopropyl-4-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl)urea
CID 146618176
(1E)-1-[dimethylamino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142522894
trichloromethyl N-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
CID 146617897
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;sulfane
CID 161368577
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-λ6-sulfanylidene]urea;sulfane
CID 160816673
1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[(2R)-2-methylcyclopropyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618498
(4R,12R)-4,8,12-trimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene
CID 155023347

Frequently Asked Questions

What is the IUPAC name of CID 174038236?
The IUPAC name of CID 174038236 (CID 174038236) is not available.
What is the SMILES notation for CID 174038236?
The canonical SMILES for CID 174038236 is CC1CCc2c1nc1c(c2NC(=O)/N=[S-](=O)/c2cc(C(C)(C)O)cs2)CCC1C.
What is the InChIKey of CID 174038236?
The InChIKey is KYIOTJAHIALTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N3O3S2/c1-11-5-7-14-17(11)22-18-12(2)6-8-15(18)19(14)23-20(25)24-29(27)16-9-13(10-28-16)21(3,4)26/h9-12,26H,5-8H2,1-4H3,(H,22,23,25)/q-1.
What are the key properties of CID 174038236?
CID 174038236 has a molecular weight of 432.59 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174038236 is sourced from PubChem (CID 174038236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).