1-(2,2-dimethylpropanoylamino)-3-methylthiourea

C7H15N3OS — CID 3034714

IUPAC1-(2,2-dimethylpropanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)C(C)(C)C
InChIInChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)
InChIKeyRBCVXENZZZVCFS-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.16
Rot. Bonds

About 1-(2,2-dimethylpropanoylamino)-3-methylthiourea

1-(2,2-dimethylpropanoylamino)-3-methylthiourea (PubChem CID 3034714) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoylamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoylamino)-3-methylthiourea
PubChem CID3034714
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name1-(2,2-dimethylpropanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)C(C)(C)C
InChIInChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)
InChIKeyRBCVXENZZZVCFS-UHFFFAOYSA-N
XLogP0.16
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoylamino)-3-methylthiourea?
The IUPAC name of 1-(2,2-dimethylpropanoylamino)-3-methylthiourea (CID 3034714) is 1-(2,2-dimethylpropanoylamino)-3-methylthiourea.
What is the SMILES notation for 1-(2,2-dimethylpropanoylamino)-3-methylthiourea?
The canonical SMILES for 1-(2,2-dimethylpropanoylamino)-3-methylthiourea is CNC(=S)NNC(=O)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropanoylamino)-3-methylthiourea?
The InChIKey is RBCVXENZZZVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-(2,2-dimethylpropanoylamino)-3-methylthiourea?
1-(2,2-dimethylpropanoylamino)-3-methylthiourea has a molecular weight of 189.28 g/mol, XLogP of 0.16, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoylamino)-3-methylthiourea is sourced from PubChem (CID 3034714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).