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

C19H25N5O3S2 — CID 175839069

IUPAC1-[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
SMILESC[C@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ncc(C(C)(C)O)s2)CCC1
InChIInChI=1S/C19H25N5O3S2/c1-10-7-8-12-15(10)22-13-6-4-5-11(13)16(12)23-17(25)24-29(20,27)18-21-9-14(28-18)19(2,3)26/h9-10,26H,4-8H2,1-3H3,(H3,20,22,23,24,25,27)/t10-,29?/m0/s1
InChIKeyDBEHRWVYLNWRBQ-VWTMZNOUSA-N
MW435.58 g/mol
LogP3.24
Rot. Bonds3

About 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

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 (PubChem CID 175839069) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175839069
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name1-[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
SMILESC[C@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ncc(C(C)(C)O)s2)CCC1
InChIInChI=1S/C19H25N5O3S2/c1-10-7-8-12-15(10)22-13-6-4-5-11(13)16(12)23-17(25)24-29(20,27)18-21-9-14(28-18)19(2,3)26/h9-10,26H,4-8H2,1-3H3,(H3,20,22,23,24,25,27)/t10-,29?/m0/s1
InChIKeyDBEHRWVYLNWRBQ-VWTMZNOUSA-N
XLogP3.24
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ncc(C(C)(C)O)s2)CCC1.
What is the InChIKey of 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?
The InChIKey is DBEHRWVYLNWRBQ-VWTMZNOUSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-10-7-8-12-15(10)22-13-6-4-5-11(13)16(12)23-17(25)24-29(20,27)18-21-9-14(28-18)19(2,3)26/h9-10,26H,4-8H2,1-3H3,(H3,20,22,23,24,25,27)/t10-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 435.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175839069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).