1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea

C12H20N4S — CID 18525663

IUPAC1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NN)c(C)c1
InChIInChI=1S/C12H20N4S/c1-4-16(5-2)10-6-7-11(9(3)8-10)14-12(17)15-13/h6-8H,4-5,13H2,1-3H3,(H2,14,15,17)
InChIKeyKCXDJMQURFGWPI-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.00
Rot. Bonds4

About 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea

1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea (PubChem CID 18525663) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea
PubChem CID18525663
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea
SMILESCCN(CC)c1ccc(NC(=S)NN)c(C)c1
InChIInChI=1S/C12H20N4S/c1-4-16(5-2)10-6-7-11(9(3)8-10)14-12(17)15-13/h6-8H,4-5,13H2,1-3H3,(H2,14,15,17)
InChIKeyKCXDJMQURFGWPI-UHFFFAOYSA-N
XLogP2.00
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea (CID 18525663) is 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea is CCN(CC)c1ccc(NC(=S)NN)c(C)c1.
What is the InChIKey of 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea?
The InChIKey is KCXDJMQURFGWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-4-16(5-2)10-6-7-11(9(3)8-10)14-12(17)15-13/h6-8H,4-5,13H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea?
1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea has a molecular weight of 252.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(diethylamino)-2-methylphenyl]thiourea is sourced from PubChem (CID 18525663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).