1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea

C17H17F2N3O3S — CID 22305987

IUPAC1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea
SMILESCOc1cc(C(=O)NN(C(N)=S)c2ccc(C)cc2)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O3S/c1-10-3-6-12(7-4-10)22(17(20)26)21-15(23)11-5-8-13(25-16(18)19)14(9-11)24-2/h3-9,16H,1-2H3,(H2,20,26)(H,21,23)
InChIKeyNWZUOBYGFKPYOA-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.00
Rot. Bonds5

About 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea

1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea (PubChem CID 22305987) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea
PubChem CID22305987
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea
SMILESCOc1cc(C(=O)NN(C(N)=S)c2ccc(C)cc2)ccc1OC(F)F
InChIInChI=1S/C17H17F2N3O3S/c1-10-3-6-12(7-4-10)22(17(20)26)21-15(23)11-5-8-13(25-16(18)19)14(9-11)24-2/h3-9,16H,1-2H3,(H2,20,26)(H,21,23)
InChIKeyNWZUOBYGFKPYOA-UHFFFAOYSA-N
XLogP3.00
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methylbenzamide
CID 4865288
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-(difluoromethoxy)-3-methoxy-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7970230
3-(difluoromethoxy)-4-methoxybenzamide
CID 47245743
4-(difluoromethoxy)-3-methoxy-N-pyridin-4-ylbenzamide
CID 3461577
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
4-(difluoromethoxy)-3-methoxy-N-propylbenzamide
CID 78768368
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681
N-(2-aminoethyl)-3-(difluoromethoxy)-4-methoxybenzamide
CID 119383172
4-(difluoromethoxy)-3-methoxy-N-prop-2-ynylbenzamide
CID 18109915

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea (CID 22305987) is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea is COc1cc(C(=O)NN(C(N)=S)c2ccc(C)cc2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea?
The InChIKey is NWZUOBYGFKPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-10-3-6-12(7-4-10)22(17(20)26)21-15(23)11-5-8-13(25-16(18)19)14(9-11)24-2/h3-9,16H,1-2H3,(H2,20,26)(H,21,23).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea?
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea has a molecular weight of 381.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-(4-methylphenyl)thiourea is sourced from PubChem (CID 22305987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).