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

C17H17F2N3O4S — CID 1000420

IUPAC1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C17H17F2N3O4S/c1-24-12-6-4-11(5-7-12)20-17(27)22-21-15(23)10-3-8-13(26-16(18)19)14(9-10)25-2/h3-9,16H,1-2H3,(H,21,23)(H2,20,22,27)
InChIKeyJQZDGWYVFNLXTP-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.94
Rot. Bonds6

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

1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 1000420) has the molecular formula C17H17F2N3O4S and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID1000420
Molecular FormulaC17H17F2N3O4S
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C17H17F2N3O4S/c1-24-12-6-4-11(5-7-12)20-17(27)22-21-15(23)10-3-8-13(26-16(18)19)14(9-10)25-2/h3-9,16H,1-2H3,(H,21,23)(H2,20,22,27)
InChIKeyJQZDGWYVFNLXTP-UHFFFAOYSA-N
XLogP2.94
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
1-[[2-(difluoromethoxy)benzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 998449
4-(difluoromethoxy)-3-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55474776
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(4-ethylphenyl)thiourea
CID 8683261
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
4-(difluoromethoxy)-3-methoxy-N-pyridin-4-ylbenzamide
CID 3461577
N'-[1-[4-(difluoromethoxy)phenyl]ethenyl]-3,4-dimethoxybenzohydrazide
CID 2435971
4-(difluoromethoxy)-3-methoxy-N-(4-sulfamoylphenyl)benzamide
CID 9314405

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea (CID 1000420) is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)c2ccc(OC(F)F)c(OC)c2)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is JQZDGWYVFNLXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O4S/c1-24-12-6-4-11(5-7-12)20-17(27)22-21-15(23)10-3-8-13(26-16(18)19)14(9-10)25-2/h3-9,16H,1-2H3,(H,21,23)(H2,20,22,27).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 397.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 1000420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).