methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea

C20H29N3O2S2 — CID 154662052

IUPACmethanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
SMILESCC(C)(O)c1csc(S)c1.CN.NC(=O)Nc1c2c(cc3c1CC3)CCC2
InChIInChI=1S/C12H14N2O.C7H10OS2.CH5N/c13-12(15)14-11-9-3-1-2-7(9)6-8-4-5-10(8)11;1-7(2,8)5-3-6(9)10-4-5;1-2/h6H,1-5H2,(H3,13,14,15);3-4,8-9H,1-2H3;2H2,1H3
InChIKeyOGKKIZXHQHUTTD-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.60
Rot. Bonds2

About methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea

methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea (PubChem CID 154662052) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea.

Molecular Properties

Compound Namemethanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
PubChem CID154662052
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Namemethanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
SMILESCC(C)(O)c1csc(S)c1.CN.NC(=O)Nc1c2c(cc3c1CC3)CCC2
InChIInChI=1S/C12H14N2O.C7H10OS2.CH5N/c13-12(15)14-11-9-3-1-2-7(9)6-8-4-5-10(8)11;1-7(2,8)5-3-6(9)10-4-5;1-2/h6H,1-5H2,(H3,13,14,15);3-4,8-9H,1-2H3;2H2,1H3
InChIKeyOGKKIZXHQHUTTD-UHFFFAOYSA-N
XLogP3.60
TPSA101.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(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
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinamide;(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
CID 142522743
1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-yl]urea
CID 155431885
1-[[(E)-3-amino-3-methylbut-1-enyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156840085
N-[[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-hydroxymethyl]-4-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 138572064

Frequently Asked Questions

What is the IUPAC name of methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea?
The IUPAC name of methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea (CID 154662052) is methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea.
What is the SMILES notation for methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea?
The canonical SMILES for methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea is CC(C)(O)c1csc(S)c1.CN.NC(=O)Nc1c2c(cc3c1CC3)CCC2.
What is the InChIKey of methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea?
The InChIKey is OGKKIZXHQHUTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.C7H10OS2.CH5N/c13-12(15)14-11-9-3-1-2-7(9)6-8-4-5-10(8)11;1-7(2,8)5-3-6(9)10-4-5;1-2/h6H,1-5H2,(H3,13,14,15);3-4,8-9H,1-2H3;2H2,1H3.
What are the key properties of methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea?
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea has a molecular weight of 407.61 g/mol, XLogP of 3.60, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea is sourced from PubChem (CID 154662052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).