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

C15H21N3O2S — CID 8742220

IUPAC1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-10(2)9-16-15(21)18-17-14(19)12-5-7-13(8-6-12)20-11(3)4/h5-8,11H,1,9H2,2-4H3,(H,17,19)(H2,16,18,21)
InChIKeyHLIUMMIPSOQILQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.16
Rot. Bonds5

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

1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (PubChem CID 8742220) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
PubChem CID8742220
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21N3O2S/c1-10(2)9-16-15(21)18-17-14(19)12-5-7-13(8-6-12)20-11(3)4/h5-8,11H,1,9H2,2-4H3,(H,17,19)(H2,16,18,21)
InChIKeyHLIUMMIPSOQILQ-UHFFFAOYSA-N
XLogP2.16
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 7978085
1-(2-methylprop-2-enyl)-3-[[4-(naphthalen-2-yloxymethyl)benzoyl]amino]thiourea
CID 8625762
1-[(3-hydroxybenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8766861
1-(3,5-dimethylphenyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8001030
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
N'-(4-propan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 4952150
N-[2-oxo-2-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]ethyl]benzamide
CID 43002548
N-[3-oxo-3-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]propyl]acetamide
CID 4789042
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
N'-(4-propan-2-yloxybenzoyl)pyridine-4-carbohydrazide
CID 959964
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea (CID 8742220) is 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is C=C(C)CNC(=S)NNC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
The InChIKey is HLIUMMIPSOQILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10(2)9-16-15(21)18-17-14(19)12-5-7-13(8-6-12)20-11(3)4/h5-8,11H,1,9H2,2-4H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea?
1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea has a molecular weight of 307.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea is sourced from PubChem (CID 8742220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).