1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane

C21H30N4O3S3 — CID 158522542

IUPAC1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)s1.S
InChIInChI=1S/C21H28N4O3S2.H2S/c1-12(2)15-9-14(11-22)10-16(13(3)4)19(15)24-20(26)25-30(23,28)18-8-7-17(29-18)21(5,6)27;/h7-10,12-13,27H,1-6H3,(H3,23,24,25,26,28);1H2
InChIKeyHMJTZABHYGZNQC-UHFFFAOYSA-N
MW482.70 g/mol
LogP5.14
Rot. Bonds5

About 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane

1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane (PubChem CID 158522542) has the molecular formula C21H30N4O3S3 and a molecular weight of 482.70 g/mol. Its IUPAC name is 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane.

Molecular Properties

Compound Name1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
PubChem CID158522542
Molecular FormulaC21H30N4O3S3
Molecular Weight482.70 g/mol
Exact Mass482.15
IUPAC Name1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)s1.S
InChIInChI=1S/C21H28N4O3S2.H2S/c1-12(2)15-9-14(11-22)10-16(13(3)4)19(15)24-20(26)25-30(23,28)18-8-7-17(29-18)21(5,6)27;/h7-10,12-13,27H,1-6H3,(H3,23,24,25,26,28);1H2
InChIKeyHMJTZABHYGZNQC-UHFFFAOYSA-N
XLogP5.14
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.70
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane?
The IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane (CID 158522542) is 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane.
What is the SMILES notation for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane?
The canonical SMILES for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane is CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1ccc(C(C)(C)O)s1.S.
What is the InChIKey of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane?
The InChIKey is HMJTZABHYGZNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2.H2S/c1-12(2)15-9-14(11-22)10-16(13(3)4)19(15)24-20(26)25-30(23,28)18-8-7-17(29-18)21(5,6)27;/h7-10,12-13,27H,1-6H3,(H3,23,24,25,26,28);1H2.
What are the key properties of 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane?
1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane has a molecular weight of 482.70 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[4-cyano-2,6-di(propan-2-yl)phenyl]urea;sulfane is sourced from PubChem (CID 158522542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).