1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

C13H19FN4O2S — CID 8654435

IUPAC1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESCN(C)CCNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C13H19FN4O2S/c1-18(2)7-6-15-13(21)17-16-12(19)9-20-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3,(H,16,19)(H2,15,17,21)
InChIKeyVUMOKIWBYWSPDB-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.26
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (PubChem CID 8654435) has the molecular formula C13H19FN4O2S and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
PubChem CID8654435
Molecular FormulaC13H19FN4O2S
Molecular Weight314.39 g/mol
Exact Mass314.12
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESCN(C)CCNC(=S)NNC(=O)COc1cccc(F)c1
InChIInChI=1S/C13H19FN4O2S/c1-18(2)7-6-15-13(21)17-16-12(19)9-20-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3,(H,16,19)(H2,15,17,21)
InChIKeyVUMOKIWBYWSPDB-UHFFFAOYSA-N
XLogP0.26
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236
1-[2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970330
1-[2-(dimethylamino)ethyl]-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]thiourea
CID 8768001
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9479398
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
CID 9220400
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(3-fluorophenoxy)acetamide
CID 9050172
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
N'-[2-(3-fluorophenoxy)acetyl]-2-(4-methoxyphenyl)acetohydrazide
CID 2670452
2-(3-fluorophenoxy)-N-propan-2-ylacetamide
CID 60626005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (CID 8654435) is 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is CN(C)CCNC(=S)NNC(=O)COc1cccc(F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The InChIKey is VUMOKIWBYWSPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2S/c1-18(2)7-6-15-13(21)17-16-12(19)9-20-11-5-3-4-10(14)8-11/h3-5,8H,6-7,9H2,1-2H3,(H,16,19)(H2,15,17,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea has a molecular weight of 314.39 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 8654435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).