3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea

C11H15N3O3S — CID 115192560

IUPAC3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea
SMILESCN(C(=O)NN)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H15N3O3S/c1-14(11(15)13-12)9-4-5-10-8(7-9)3-2-6-18(10,16)17/h4-5,7H,2-3,6,12H2,1H3,(H,13,15)
InChIKeyRVHNOQCDHOYCTI-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.43
Rot. Bonds1

About 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea

3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea (PubChem CID 115192560) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea.

Molecular Properties

Compound Name3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea
PubChem CID115192560
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea
SMILESCN(C(=O)NN)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H15N3O3S/c1-14(11(15)13-12)9-4-5-10-8(7-9)3-2-6-18(10,16)17/h4-5,7H,2-3,6,12H2,1H3,(H,13,15)
InChIKeyRVHNOQCDHOYCTI-UHFFFAOYSA-N
XLogP0.43
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea?
The IUPAC name of 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea (CID 115192560) is 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea.
What is the SMILES notation for 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea?
The canonical SMILES for 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea is CN(C(=O)NN)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea?
The InChIKey is RVHNOQCDHOYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-14(11(15)13-12)9-4-5-10-8(7-9)3-2-6-18(10,16)17/h4-5,7H,2-3,6,12H2,1H3,(H,13,15).
What are the key properties of 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea?
3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea has a molecular weight of 269.33 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea is sourced from PubChem (CID 115192560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).