1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea

C14H19N3OS — CID 8625821

IUPAC1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H19N3OS/c1-9(2)8-15-14(19)17-16-13(18)12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H,16,18)(H2,15,17,19)
InChIKeyVOHWMFOJTSBQNH-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.99
Rot. Bonds3

About 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea

1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8625821) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID8625821
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H19N3OS/c1-9(2)8-15-14(19)17-16-13(18)12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H,16,18)(H2,15,17,19)
InChIKeyVOHWMFOJTSBQNH-UHFFFAOYSA-N
XLogP1.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (CID 8625821) is 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNC(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is VOHWMFOJTSBQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)8-15-14(19)17-16-13(18)12-6-5-10(3)7-11(12)4/h5-7H,1,8H2,2-4H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 277.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8625821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).