1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C15H21F2N3O4S — CID 9477836

IUPAC1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)N[C@@H](C)COC)ccc1OC(F)F
InChIInChI=1S/C15H21F2N3O4S/c1-4-23-12-7-10(5-6-11(12)24-14(16)17)13(21)19-20-15(25)18-9(2)8-22-3/h5-7,9,14H,4,8H2,1-3H3,(H,19,21)(H2,18,20,25)/t9-/m0/s1
InChIKeyAPPGSYXKNAACCW-VIFPVBQESA-N
MW377.41 g/mol
LogP1.83
Rot. Bonds8

About 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477836) has the molecular formula C15H21F2N3O4S and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9477836
Molecular FormulaC15H21F2N3O4S
Molecular Weight377.41 g/mol
Exact Mass377.12
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCCOc1cc(C(=O)NNC(=S)N[C@@H](C)COC)ccc1OC(F)F
InChIInChI=1S/C15H21F2N3O4S/c1-4-23-12-7-10(5-6-11(12)24-14(16)17)13(21)19-20-15(25)18-9(2)8-22-3/h5-7,9,14H,4,8H2,1-3H3,(H,19,21)(H2,18,20,25)/t9-/m0/s1
InChIKeyAPPGSYXKNAACCW-VIFPVBQESA-N
XLogP1.83
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.83
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

4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9477571
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
1-[(3-methoxy-4-methylbenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086949
N'-[4-(diethylamino)benzoyl]-4-(difluoromethoxy)-3-ethoxybenzohydrazide
CID 9156060
4-ethoxy-3-(methoxymethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 133228824
4-(difluoromethoxy)-3-ethoxy-N'-(2-fluorobenzoyl)benzohydrazide
CID 9402051
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478408
4-(difluoromethoxy)-3-ethoxy-N-(1-phenylethyl)benzamide
CID 42906041
4-(difluoromethoxy)-3-ethoxy-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8752340
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
1-[(2S)-1-methoxypropan-2-yl]-3-[(3-phenoxybenzoyl)amino]thiourea
CID 9478376

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9477836) is 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is CCOc1cc(C(=O)NNC(=S)N[C@@H](C)COC)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is APPGSYXKNAACCW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21F2N3O4S/c1-4-23-12-7-10(5-6-11(12)24-14(16)17)13(21)19-20-15(25)18-9(2)8-22-3/h5-7,9,14H,4,8H2,1-3H3,(H,19,21)(H2,18,20,25)/t9-/m0/s1.
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 377.41 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).