(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea

C19H23N3S — CID 57325854

IUPAC(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea
SMILESCCCCCNC(=S)/N=C(\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-2-3-10-15-20-19(23)22-18(16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H2,20,21,22,23)
InChIKeyRKNAMDQZPMYLQH-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.61
Rot. Bonds6

About (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea

(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea (PubChem CID 57325854) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea.

Molecular Properties

Compound Name(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea
PubChem CID57325854
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea
SMILESCCCCCNC(=S)/N=C(\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-2-3-10-15-20-19(23)22-18(16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H2,20,21,22,23)
InChIKeyRKNAMDQZPMYLQH-UHFFFAOYSA-N
XLogP4.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea?
The IUPAC name of (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea (CID 57325854) is (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea.
What is the SMILES notation for (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea?
The canonical SMILES for (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea is CCCCCNC(=S)/N=C(\Nc1ccccc1)c1ccccc1.
What is the InChIKey of (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea?
The InChIKey is RKNAMDQZPMYLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-2-3-10-15-20-19(23)22-18(16-11-6-4-7-12-16)21-17-13-8-5-9-14-17/h4-9,11-14H,2-3,10,15H2,1H3,(H2,20,21,22,23).
What are the key properties of (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea?
(1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea has a molecular weight of 325.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[anilino(phenyl)methylidene]-3-pentylthiourea is sourced from PubChem (CID 57325854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).