1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea

C12H20N2O — CID 95782080

IUPAC1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C
InChIInChI=1S/C12H20N2O/c1-5-6-13-12(15)14(9(2)3)8-11-7-10(11)4/h1,9-11H,6-8H2,2-4H3,(H,13,15)/t10-,11-/m1/s1
InChIKeyMZSQAQXVEACHNV-GHMZBOCLSA-N
MW208.30 g/mol
LogP1.70
Rot. Bonds4

About 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea

1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea (PubChem CID 95782080) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea
PubChem CID95782080
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C
InChIInChI=1S/C12H20N2O/c1-5-6-13-12(15)14(9(2)3)8-11-7-10(11)4/h1,9-11H,6-8H2,2-4H3,(H,13,15)/t10-,11-/m1/s1
InChIKeyMZSQAQXVEACHNV-GHMZBOCLSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea?
The IUPAC name of 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea (CID 95782080) is 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea.
What is the SMILES notation for 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea?
The canonical SMILES for 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea is C#CCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C.
What is the InChIKey of 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea?
The InChIKey is MZSQAQXVEACHNV-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-6-13-12(15)14(9(2)3)8-11-7-10(11)4/h1,9-11H,6-8H2,2-4H3,(H,13,15)/t10-,11-/m1/s1.
What are the key properties of 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea?
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea has a molecular weight of 208.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-prop-2-ynylurea is sourced from PubChem (CID 95782080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).