1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea

C12H16F2N4OS2 — CID 2208336

IUPAC1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H16F2N4OS2/c1-19-6-2-5-15-11(20)17-18-12(21)16-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyKCLKONKWEVNYSG-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.67
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea

1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea (PubChem CID 2208336) has the molecular formula C12H16F2N4OS2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
PubChem CID2208336
Molecular FormulaC12H16F2N4OS2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H16F2N4OS2/c1-19-6-2-5-15-11(20)17-18-12(21)16-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyKCLKONKWEVNYSG-UHFFFAOYSA-N
XLogP1.67
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.67
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-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea (CID 2208336) is 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea is COCCCNC(=S)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The InChIKey is KCLKONKWEVNYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4OS2/c1-19-6-2-5-15-11(20)17-18-12(21)16-10-4-3-8(13)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,17,20)(H2,16,18,21).
What are the key properties of 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea has a molecular weight of 334.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea is sourced from PubChem (CID 2208336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).