[(5-methyloxolane-2-carbonyl)amino]thiourea

C7H13N3O2S — CID 81327300

IUPAC[(5-methyloxolane-2-carbonyl)amino]thiourea
SMILESCC1CCC(C(=O)NNC(N)=S)O1
InChIInChI=1S/C7H13N3O2S/c1-4-2-3-5(12-4)6(11)9-10-7(8)13/h4-5H,2-3H2,1H3,(H,9,11)(H3,8,10,13)
InChIKeyNZEKGJUXSCPCBO-UHFFFAOYSA-N
MW203.27 g/mol
LogP-0.58
Rot. Bonds1

About [(5-methyloxolane-2-carbonyl)amino]thiourea

[(5-methyloxolane-2-carbonyl)amino]thiourea (PubChem CID 81327300) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is [(5-methyloxolane-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name[(5-methyloxolane-2-carbonyl)amino]thiourea
PubChem CID81327300
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name[(5-methyloxolane-2-carbonyl)amino]thiourea
SMILESCC1CCC(C(=O)NNC(N)=S)O1
InChIInChI=1S/C7H13N3O2S/c1-4-2-3-5(12-4)6(11)9-10-7(8)13/h4-5H,2-3H2,1H3,(H,9,11)(H3,8,10,13)
InChIKeyNZEKGJUXSCPCBO-UHFFFAOYSA-N
XLogP-0.58
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(5-methyloxolane-2-carbonyl)amino]thiourea?
The IUPAC name of [(5-methyloxolane-2-carbonyl)amino]thiourea (CID 81327300) is [(5-methyloxolane-2-carbonyl)amino]thiourea.
What is the SMILES notation for [(5-methyloxolane-2-carbonyl)amino]thiourea?
The canonical SMILES for [(5-methyloxolane-2-carbonyl)amino]thiourea is CC1CCC(C(=O)NNC(N)=S)O1.
What is the InChIKey of [(5-methyloxolane-2-carbonyl)amino]thiourea?
The InChIKey is NZEKGJUXSCPCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-4-2-3-5(12-4)6(11)9-10-7(8)13/h4-5H,2-3H2,1H3,(H,9,11)(H3,8,10,13).
What are the key properties of [(5-methyloxolane-2-carbonyl)amino]thiourea?
[(5-methyloxolane-2-carbonyl)amino]thiourea has a molecular weight of 203.27 g/mol, XLogP of -0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methyloxolane-2-carbonyl)amino]thiourea is sourced from PubChem (CID 81327300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).