1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea

C12H18N4OS2 — CID 2803658

IUPAC1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C12H18N4OS2/c1-17-9-5-8-13-11(18)15-16-12(19)14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,13,15,18)(H2,14,16,19)
InChIKeyFJDYQFSKLDFOEH-UHFFFAOYSA-N
MW298.44 g/mol
LogP1.39
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea

1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea (PubChem CID 2803658) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea
PubChem CID2803658
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C12H18N4OS2/c1-17-9-5-8-13-11(18)15-16-12(19)14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,13,15,18)(H2,14,16,19)
InChIKeyFJDYQFSKLDFOEH-UHFFFAOYSA-N
XLogP1.39
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(phenylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea (CID 2803658) is 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea is COCCCNC(=S)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea?
The InChIKey is FJDYQFSKLDFOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-17-9-5-8-13-11(18)15-16-12(19)14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,13,15,18)(H2,14,16,19).
What are the key properties of 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea?
1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea has a molecular weight of 298.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(phenylcarbamothioylamino)thiourea is sourced from PubChem (CID 2803658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).