1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea

C16H17F2N3OS2 — CID 86979977

IUPAC1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESO=C(CCc1ccc(F)c(F)c1)NNC(=S)NCCc1cccs1
InChIInChI=1S/C16H17F2N3OS2/c17-13-5-3-11(10-14(13)18)4-6-15(22)20-21-16(23)19-8-7-12-2-1-9-24-12/h1-3,5,9-10H,4,6-8H2,(H,20,22)(H2,19,21,23)
InChIKeyPFBGKGQQFCZUEA-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.70
Rot. Bonds6

About 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea

1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 86979977) has the molecular formula C16H17F2N3OS2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID86979977
Molecular FormulaC16H17F2N3OS2
Molecular Weight369.46 g/mol
Exact Mass369.08
IUPAC Name1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESO=C(CCc1ccc(F)c(F)c1)NNC(=S)NCCc1cccs1
InChIInChI=1S/C16H17F2N3OS2/c17-13-5-3-11(10-14(13)18)4-6-15(22)20-21-16(23)19-8-7-12-2-1-9-24-12/h1-3,5,9-10H,4,6-8H2,(H,20,22)(H2,19,21,23)
InChIKeyPFBGKGQQFCZUEA-UHFFFAOYSA-N
XLogP2.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.70
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-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
CID 122132063
1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
CID 122132070
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
3-bromo-N-(2-thiophen-2-ylethyl)propanamide
CID 82109303
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 53352132
N'-(2-thiophen-2-ylethyl)oxamide
CID 115192053
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428703
1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 110683424
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
2,5-dichloro-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 27834779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea (CID 86979977) is 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea is O=C(CCc1ccc(F)c(F)c1)NNC(=S)NCCc1cccs1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is PFBGKGQQFCZUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS2/c17-13-5-3-11(10-14(13)18)4-6-15(22)20-21-16(23)19-8-7-12-2-1-9-24-12/h1-3,5,9-10H,4,6-8H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 369.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 86979977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).