1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea

C14H17F4N3O3S — CID 4867020

IUPAC1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C14H17F4N3O3S/c1-23-7-3-6-19-13(25)21-20-11(22)9-4-2-5-10(8-9)24-14(17,18)12(15)16/h2,4-5,8,12H,3,6-7H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyDEUITVUJILCYDN-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.07
Rot. Bonds8

About 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea

1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea (PubChem CID 4867020) has the molecular formula C14H17F4N3O3S and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea
PubChem CID4867020
Molecular FormulaC14H17F4N3O3S
Molecular Weight383.37 g/mol
Exact Mass383.09
IUPAC Name1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C14H17F4N3O3S/c1-23-7-3-6-19-13(25)21-20-11(22)9-4-2-5-10(8-9)24-14(17,18)12(15)16/h2,4-5,8,12H,3,6-7H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyDEUITVUJILCYDN-UHFFFAOYSA-N
XLogP2.07
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983
2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148501
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
N-(3-butoxypropyl)-3-(difluoromethoxy)benzamide
CID 78785705
1-[(2S)-1-methoxypropan-2-yl]-3-[(3-phenoxybenzoyl)amino]thiourea
CID 9478376
1-[[3-[(4-cyanophenoxy)methyl]benzoyl]amino]-3-(3-ethoxypropyl)thiourea
CID 19581728
N'-[4-[(2,5-dichlorophenoxy)methyl]benzoyl]-3-(1,1,2,2-tetrafluoroethoxy)benzohydrazide
CID 4049437
N-[4-(3-methoxypropylcarbamoyl)phenyl]-3-propoxybenzamide
CID 17205121
4-bromo-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146009203

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea (CID 4867020) is 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea is COCCCNC(=S)NNC(=O)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea?
The InChIKey is DEUITVUJILCYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O3S/c1-23-7-3-6-19-13(25)21-20-11(22)9-4-2-5-10(8-9)24-14(17,18)12(15)16/h2,4-5,8,12H,3,6-7H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea?
1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea has a molecular weight of 383.37 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 4867020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).