1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea

C11H16N4OS — CID 2803323

IUPAC1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H16N4OS/c1-12-11(17)14-13-10(16)8-4-6-9(7-5-8)15(2)3/h4-7H,1-3H3,(H,13,16)(H2,12,14,17)
InChIKeyKCDUKCFQQLILFD-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.49
Rot. Bonds2

About 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea

1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea (PubChem CID 2803323) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea
PubChem CID2803323
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C11H16N4OS/c1-12-11(17)14-13-10(16)8-4-6-9(7-5-8)15(2)3/h4-7H,1-3H3,(H,13,16)(H2,12,14,17)
InChIKeyKCDUKCFQQLILFD-UHFFFAOYSA-N
XLogP0.49
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea (CID 2803323) is 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea?
The InChIKey is KCDUKCFQQLILFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-12-11(17)14-13-10(16)8-4-6-9(7-5-8)15(2)3/h4-7H,1-3H3,(H,13,16)(H2,12,14,17).
What are the key properties of 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea?
1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea has a molecular weight of 252.34 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)benzoyl]amino]-3-methylthiourea is sourced from PubChem (CID 2803323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).