1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea

C11H16N4O2S — CID 2209102

IUPAC1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C11H16N4O2S/c1-17-7-3-6-13-11(18)15-14-10(16)9-4-2-5-12-8-9/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyKFRJERUJPPPMFO-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.23
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea

1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea (PubChem CID 2209102) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea
PubChem CID2209102
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cccnc1
InChIInChI=1S/C11H16N4O2S/c1-17-7-3-6-13-11(18)15-14-10(16)9-4-2-5-12-8-9/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyKFRJERUJPPPMFO-UHFFFAOYSA-N
XLogP0.23
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea (CID 2209102) is 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea is COCCCNC(=S)NNC(=O)c1cccnc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea?
The InChIKey is KFRJERUJPPPMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-17-7-3-6-13-11(18)15-14-10(16)9-4-2-5-12-8-9/h2,4-5,8H,3,6-7H2,1H3,(H,14,16)(H2,13,15,18).
What are the key properties of 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea?
1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea has a molecular weight of 268.34 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(pyridine-3-carbonylamino)thiourea is sourced from PubChem (CID 2209102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).