1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea

C14H21N3O2S — CID 7978085

IUPAC1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-9(2)15-14(20)17-16-13(18)11-5-7-12(8-6-11)19-10(3)4/h5-10H,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyOXWAQAQJELJSID-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.99
Rot. Bonds4

About 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea

1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (PubChem CID 7978085) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
PubChem CID7978085
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESCC(C)NC(=S)NNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-9(2)15-14(20)17-16-13(18)11-5-7-12(8-6-11)19-10(3)4/h5-10H,1-4H3,(H,16,18)(H2,15,17,20)
InChIKeyOXWAQAQJELJSID-UHFFFAOYSA-N
XLogP1.99
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8001030
1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742220
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
N'-(4-propan-2-yloxybenzoyl)pyridine-4-carbohydrazide
CID 959964
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
N'-butanoyl-4-propan-2-yloxybenzohydrazide
CID 17340325
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
N'-(4-propan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 4952150
1-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 42910897
1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 26839455
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The IUPAC name of 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (CID 7978085) is 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is CC(C)NC(=S)NNC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The InChIKey is OXWAQAQJELJSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)15-14(20)17-16-13(18)11-5-7-12(8-6-11)19-10(3)4/h5-10H,1-4H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is sourced from PubChem (CID 7978085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).