1-(4-chloro-N-methylanilino)-3-phenylthiourea

C14H14ClN3S — CID 677634

IUPAC1-(4-chloro-N-methylanilino)-3-phenylthiourea
SMILESCN(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c1-18(13-9-7-11(15)8-10-13)17-14(19)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19)
InChIKeyIFMBNACEYYQNIB-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-chloro-N-methylanilino)-3-phenylthiourea

1-(4-chloro-N-methylanilino)-3-phenylthiourea (PubChem CID 677634) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(4-chloro-N-methylanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-chloro-N-methylanilino)-3-phenylthiourea
PubChem CID677634
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(4-chloro-N-methylanilino)-3-phenylthiourea
SMILESCN(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3S/c1-18(13-9-7-11(15)8-10-13)17-14(19)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19)
InChIKeyIFMBNACEYYQNIB-UHFFFAOYSA-N
XLogP3.68
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-chloro-N-methylanilino)-3-phenylthiourea?
The IUPAC name of 1-(4-chloro-N-methylanilino)-3-phenylthiourea (CID 677634) is 1-(4-chloro-N-methylanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(4-chloro-N-methylanilino)-3-phenylthiourea?
The canonical SMILES for 1-(4-chloro-N-methylanilino)-3-phenylthiourea is CN(NC(=S)Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloro-N-methylanilino)-3-phenylthiourea?
The InChIKey is IFMBNACEYYQNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-18(13-9-7-11(15)8-10-13)17-14(19)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,19).
What are the key properties of 1-(4-chloro-N-methylanilino)-3-phenylthiourea?
1-(4-chloro-N-methylanilino)-3-phenylthiourea has a molecular weight of 291.81 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-N-methylanilino)-3-phenylthiourea is sourced from PubChem (CID 677634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).