1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea

C13H17F2N3O3S — CID 7978091

IUPAC1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
SMILESCOc1cc(C(=O)NNC(=S)NC(C)C)ccc1OC(F)F
InChIInChI=1S/C13H17F2N3O3S/c1-7(2)16-13(22)18-17-11(19)8-4-5-9(21-12(14)15)10(6-8)20-3/h4-7,12H,1-3H3,(H,17,19)(H2,16,18,22)
InChIKeyNVFFGJVYLBZGCY-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.81
Rot. Bonds5

About 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea

1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea (PubChem CID 7978091) has the molecular formula C13H17F2N3O3S and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
PubChem CID7978091
Molecular FormulaC13H17F2N3O3S
Molecular Weight333.36 g/mol
Exact Mass333.10
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
SMILESCOc1cc(C(=O)NNC(=S)NC(C)C)ccc1OC(F)F
InChIInChI=1S/C13H17F2N3O3S/c1-7(2)16-13(22)18-17-11(19)8-4-5-9(21-12(14)15)10(6-8)20-3/h4-7,12H,1-3H3,(H,17,19)(H2,16,18,22)
InChIKeyNVFFGJVYLBZGCY-UHFFFAOYSA-N
XLogP1.81
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.81
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-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 1000420
1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477836
4-(difluoromethoxy)-3-methoxy-N-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9477571
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]pyridine-2-carbohydrazide
CID 9332711
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
4-(difluoromethoxy)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methoxybenzamide
CID 46828402
N'-[2-(4-chlorophenyl)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 26657660
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24532975

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea (CID 7978091) is 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea is COc1cc(C(=O)NNC(=S)NC(C)C)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea?
The InChIKey is NVFFGJVYLBZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3S/c1-7(2)16-13(22)18-17-11(19)8-4-5-9(21-12(14)15)10(6-8)20-3/h4-7,12H,1-3H3,(H,17,19)(H2,16,18,22).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea?
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea has a molecular weight of 333.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7978091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).