1-methyl-3-(pyrrolidine-1-carbothioylamino)urea

C7H14N4OS — CID 5107869

IUPAC1-methyl-3-(pyrrolidine-1-carbothioylamino)urea
SMILESCNC(=O)NNC(=S)N1CCCC1
InChIInChI=1S/C7H14N4OS/c1-8-6(12)9-10-7(13)11-4-2-3-5-11/h2-5H2,1H3,(H,10,13)(H2,8,9,12)
InChIKeyXAYDEAXASSXAFT-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.20
Rot. Bonds

About 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea

1-methyl-3-(pyrrolidine-1-carbothioylamino)urea (PubChem CID 5107869) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea.

Molecular Properties

Compound Name1-methyl-3-(pyrrolidine-1-carbothioylamino)urea
PubChem CID5107869
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name1-methyl-3-(pyrrolidine-1-carbothioylamino)urea
SMILESCNC(=O)NNC(=S)N1CCCC1
InChIInChI=1S/C7H14N4OS/c1-8-6(12)9-10-7(13)11-4-2-3-5-11/h2-5H2,1H3,(H,10,13)(H2,8,9,12)
InChIKeyXAYDEAXASSXAFT-UHFFFAOYSA-N
XLogP-0.20
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.20
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-methyl-3-(pyrrolidine-1-carbothioylamino)urea?
The IUPAC name of 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea (CID 5107869) is 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea.
What is the SMILES notation for 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea?
The canonical SMILES for 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea is CNC(=O)NNC(=S)N1CCCC1.
What is the InChIKey of 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea?
The InChIKey is XAYDEAXASSXAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-8-6(12)9-10-7(13)11-4-2-3-5-11/h2-5H2,1H3,(H,10,13)(H2,8,9,12).
What are the key properties of 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea?
1-methyl-3-(pyrrolidine-1-carbothioylamino)urea has a molecular weight of 202.28 g/mol, XLogP of -0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyrrolidine-1-carbothioylamino)urea is sourced from PubChem (CID 5107869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).