1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea

C20H24FN3O3S — CID 8788648

IUPAC1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1OCCC(C)C
InChIInChI=1S/C20H24FN3O3S/c1-13(2)10-11-27-17-9-8-14(12-18(17)26-3)19(25)23-24-20(28)22-16-7-5-4-6-15(16)21/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyOLNPVBNEVKRCAW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.89
Rot. Bonds7

About 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea

1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea (PubChem CID 8788648) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea
PubChem CID8788648
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1OCCC(C)C
InChIInChI=1S/C20H24FN3O3S/c1-13(2)10-11-27-17-9-8-14(12-18(17)26-3)19(25)23-24-20(28)22-16-7-5-4-6-15(16)21/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyOLNPVBNEVKRCAW-UHFFFAOYSA-N
XLogP3.89
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.89
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-[[3-(ethoxymethyl)-4-methoxybenzoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9085178
3-methoxy-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 25486360
N-[2-(2-aminoethylcarbamoyl)phenyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120603434
N'-[3-(3,4-difluorophenyl)propanoyl]-3-methoxy-4-(3-methylbutoxy)benzohydrazide
CID 46547389
N'-(4,4-dimethylpent-2-enoyl)-3-methoxy-4-(3-methylbutoxy)benzohydrazide
CID 72689752
N-(4-hydroxyphenyl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 51186820
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-2H-benzotriazole-5-carbohydrazide
CID 24535877
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
3-methoxy-4-(3-methylbutoxy)-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 26952120
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-methylthiophene-2-carbohydrazide
CID 30882214
N-[2-(4-fluorophenyl)ethyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112790971
3-bromo-N'-(2-methoxybenzoyl)-4-(3-methylbutoxy)benzohydrazide
CID 17339553

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea (CID 8788648) is 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea is COc1cc(C(=O)NNC(=S)Nc2ccccc2F)ccc1OCCC(C)C.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea?
The InChIKey is OLNPVBNEVKRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-13(2)10-11-27-17-9-8-14(12-18(17)26-3)19(25)23-24-20(28)22-16-7-5-4-6-15(16)21/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea?
1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea has a molecular weight of 405.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 8788648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).