1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea

C19H31N3O2S — CID 136539636

IUPAC1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea
SMILESC=C(C)C1OCCC1CNC(=O)N(C)C(C)c1sc(C(C)C)nc1C
InChIInChI=1S/C19H31N3O2S/c1-11(2)16-15(8-9-24-16)10-20-19(23)22(7)14(6)17-13(5)21-18(25-17)12(3)4/h12,14-16H,1,8-10H2,2-7H3,(H,20,23)
InChIKeyRSRAMXFYNXZJGH-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.26
Rot. Bonds6

About 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea

1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea (PubChem CID 136539636) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea
PubChem CID136539636
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea
SMILESC=C(C)C1OCCC1CNC(=O)N(C)C(C)c1sc(C(C)C)nc1C
InChIInChI=1S/C19H31N3O2S/c1-11(2)16-15(8-9-24-16)10-20-19(23)22(7)14(6)17-13(5)21-18(25-17)12(3)4/h12,14-16H,1,8-10H2,2-7H3,(H,20,23)
InChIKeyRSRAMXFYNXZJGH-UHFFFAOYSA-N
XLogP4.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea (CID 136539636) is 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea is C=C(C)C1OCCC1CNC(=O)N(C)C(C)c1sc(C(C)C)nc1C.
What is the InChIKey of 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea?
The InChIKey is RSRAMXFYNXZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-11(2)16-15(8-9-24-16)10-20-19(23)22(7)14(6)17-13(5)21-18(25-17)12(3)4/h12,14-16H,1,8-10H2,2-7H3,(H,20,23).
What are the key properties of 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea?
1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea has a molecular weight of 365.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3-[(2-prop-1-en-2-yloxolan-3-yl)methyl]urea is sourced from PubChem (CID 136539636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).