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

C19H23ClN4OS — CID 8017258

IUPAC1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea
SMILESCCN(CC)c1ccc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H23ClN4OS/c1-4-24(5-2)16-10-7-14(8-11-16)18(25)22-23-19(26)21-15-9-6-13(3)17(20)12-15/h6-12H,4-5H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyXMVHTCQPAKETMV-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.13
Rot. Bonds5

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

1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea (PubChem CID 8017258) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea
PubChem CID8017258
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea
SMILESCCN(CC)c1ccc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H23ClN4OS/c1-4-24(5-2)16-10-7-14(8-11-16)18(25)22-23-19(26)21-15-9-6-13(3)17(20)12-15/h6-12H,4-5H2,1-3H3,(H,22,25)(H2,21,23,26)
InChIKeyXMVHTCQPAKETMV-UHFFFAOYSA-N
XLogP4.13
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.13
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-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea (CID 8017258) is 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea is CCN(CC)c1ccc(C(=O)NNC(=S)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea?
The InChIKey is XMVHTCQPAKETMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-4-24(5-2)16-10-7-14(8-11-16)18(25)22-23-19(26)21-15-9-6-13(3)17(20)12-15/h6-12H,4-5H2,1-3H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea has a molecular weight of 390.94 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[4-(diethylamino)benzoyl]amino]thiourea is sourced from PubChem (CID 8017258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).