1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea

C10H16N2O — CID 115549872

IUPAC1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
SMILESC#CCN(CC1CC1)C(=O)N(C)C
InChIInChI=1S/C10H16N2O/c1-4-7-12(8-9-5-6-9)10(13)11(2)3/h1,9H,5-8H2,2-3H3
InChIKeyJSDKHIBURSQLCG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.01
Rot. Bonds3

About 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea

1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea (PubChem CID 115549872) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
PubChem CID115549872
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
SMILESC#CCN(CC1CC1)C(=O)N(C)C
InChIInChI=1S/C10H16N2O/c1-4-7-12(8-9-5-6-9)10(13)11(2)3/h1,9H,5-8H2,2-3H3
InChIKeyJSDKHIBURSQLCG-UHFFFAOYSA-N
XLogP1.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
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-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea?
The IUPAC name of 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea (CID 115549872) is 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea?
The canonical SMILES for 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea is C#CCN(CC1CC1)C(=O)N(C)C.
What is the InChIKey of 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea?
The InChIKey is JSDKHIBURSQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-7-12(8-9-5-6-9)10(13)11(2)3/h1,9H,5-8H2,2-3H3.
What are the key properties of 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea?
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea has a molecular weight of 180.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea is sourced from PubChem (CID 115549872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).