1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea

C12H19N3O4S2 — CID 164641064

IUPAC1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCOc1cnc(NC(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)s1
InChIInChI=1S/C12H19N3O4S2/c1-12(2)6-8(4-5-21(12,17)18)14-10(16)15-11-13-7-9(19-3)20-11/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKeyYLYPYMHEDOMVRB-QMMMGPOBSA-N
MW333.44 g/mol
LogP1.63
Rot. Bonds3

About 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea

1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea (PubChem CID 164641064) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea
PubChem CID164641064
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea
SMILESCOc1cnc(NC(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)s1
InChIInChI=1S/C12H19N3O4S2/c1-12(2)6-8(4-5-21(12,17)18)14-10(16)15-11-13-7-9(19-3)20-11/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16)/t8-/m0/s1
InChIKeyYLYPYMHEDOMVRB-QMMMGPOBSA-N
XLogP1.63
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea (CID 164641064) is 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea is COc1cnc(NC(=O)N[C@H]2CCS(=O)(=O)C(C)(C)C2)s1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea?
The InChIKey is YLYPYMHEDOMVRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-12(2)6-8(4-5-21(12,17)18)14-10(16)15-11-13-7-9(19-3)20-11/h7-8H,4-6H2,1-3H3,(H2,13,14,15,16)/t8-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea?
1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea has a molecular weight of 333.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,1-dioxothian-4-yl]-3-(5-methoxy-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 164641064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).