1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea

C20H29N5O3S2 — CID 146611456

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
SMILESC=Nc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1
InChIInChI=1S/C20H29N5O3S2/c1-11(2)14-8-13(22-7)9-15(12(3)4)17(14)24-19(26)25-30(21,28)16-10-23-18(29-16)20(5,6)27/h8-12,27H,7H2,1-6H3,(H3,21,24,25,26,28)
InChIKeyKKRFTSRYYBIPGV-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.88
Rot. Bonds6

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146611456) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
PubChem CID146611456
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
SMILESC=Nc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1
InChIInChI=1S/C20H29N5O3S2/c1-11(2)14-8-13(22-7)9-15(12(3)4)17(14)24-19(26)25-30(21,28)16-10-23-18(29-16)20(5,6)27/h8-12,27H,7H2,1-6H3,(H3,21,24,25,26,28)
InChIKeyKKRFTSRYYBIPGV-UHFFFAOYSA-N
XLogP4.88
TPSA130.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea (CID 146611456) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea is C=Nc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)C)c1.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is KKRFTSRYYBIPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-11(2)14-8-13(22-7)9-15(12(3)4)17(14)24-19(26)25-30(21,28)16-10-23-18(29-16)20(5,6)27/h8-12,27H,7H2,1-6H3,(H3,21,24,25,26,28).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 451.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146611456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).