1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea

C10H12F3N3OS — CID 134118831

IUPAC1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESCOc1ccccc1NC(=S)NNCC(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c1-17-8-5-3-2-4-7(8)15-9(18)16-14-6-10(11,12)13/h2-5,14H,6H2,1H3,(H2,15,16,18)
InChIKeyKRPFXQMNRCQAPP-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.05
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea

1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea (PubChem CID 134118831) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea
PubChem CID134118831
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea
SMILESCOc1ccccc1NC(=S)NNCC(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c1-17-8-5-3-2-4-7(8)15-9(18)16-14-6-10(11,12)13/h2-5,14H,6H2,1H3,(H2,15,16,18)
InChIKeyKRPFXQMNRCQAPP-UHFFFAOYSA-N
XLogP2.05
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134100877
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
4,4,4-trifluoro-N-(2-methoxyphenyl)butanamide
CID 155941258
N-(2-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 28595958
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
N'-(2-methoxyphenyl)propanedithioamide
CID 86107307
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea (CID 134118831) is 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea is COc1ccccc1NC(=S)NNCC(F)(F)F.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
The InChIKey is KRPFXQMNRCQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-17-8-5-3-2-4-7(8)15-9(18)16-14-6-10(11,12)13/h2-5,14H,6H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea?
1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea has a molecular weight of 279.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)thiourea is sourced from PubChem (CID 134118831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).