1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide

C11H15N3O2S — CID 106372333

IUPAC1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nc(CNC(=O)C2(C(N)=S)CC2)oc1C
InChIInChI=1S/C11H15N3O2S/c1-6-7(2)16-8(14-6)5-13-10(15)11(3-4-11)9(12)17/h3-5H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyNFIOUOHXPFKTPX-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.97
Rot. Bonds4

About 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 106372333) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID106372333
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nc(CNC(=O)C2(C(N)=S)CC2)oc1C
InChIInChI=1S/C11H15N3O2S/c1-6-7(2)16-8(14-6)5-13-10(15)11(3-4-11)9(12)17/h3-5H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyNFIOUOHXPFKTPX-UHFFFAOYSA-N
XLogP0.97
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 106372333) is 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide is Cc1nc(CNC(=O)C2(C(N)=S)CC2)oc1C.
What is the InChIKey of 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is NFIOUOHXPFKTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-6-7(2)16-8(14-6)5-13-10(15)11(3-4-11)9(12)17/h3-5H2,1-2H3,(H2,12,17)(H,13,15).
What are the key properties of 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 253.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 106372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).