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

C14H19F2N3O3S — CID 9425633

IUPAC1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)NC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C14H19F2N3O3S/c1-14(2,3)17-13(23)19-18-11(20)8-5-6-9(22-12(15)16)10(7-8)21-4/h5-7,12H,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyVPHPQMVKTJBJSZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.20
Rot. Bonds4

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

1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea (PubChem CID 9425633) has the molecular formula C14H19F2N3O3S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
PubChem CID9425633
Molecular FormulaC14H19F2N3O3S
Molecular Weight347.39 g/mol
Exact Mass347.11
IUPAC Name1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)NC(C)(C)C)ccc1OC(F)F
InChIInChI=1S/C14H19F2N3O3S/c1-14(2,3)17-13(23)19-18-11(20)8-5-6-9(22-12(15)16)10(7-8)21-4/h5-7,12H,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyVPHPQMVKTJBJSZ-UHFFFAOYSA-N
XLogP2.20
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.20
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-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 1000420
4-(difluoromethoxy)-N-(1,1-diphenylethyl)-3-methoxybenzamide
CID 56522794
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]pyridine-2-carbohydrazide
CID 9332711
N-[4-(tert-butylcarbamoyl)phenyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55762006
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401144
N'-[2-(4-chlorophenyl)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 26657660
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 119600077
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24532975
1-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477836

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea (CID 9425633) is 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea is COc1cc(C(=O)NNC(=S)NC(C)(C)C)ccc1OC(F)F.
What is the InChIKey of 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea?
The InChIKey is VPHPQMVKTJBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3S/c1-14(2,3)17-13(23)19-18-11(20)8-5-6-9(22-12(15)16)10(7-8)21-4/h5-7,12H,1-4H3,(H,18,20)(H2,17,19,23).
What are the key properties of 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea?
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea has a molecular weight of 347.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea is sourced from PubChem (CID 9425633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).