1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea

C19H23N3S — CID 4547560

IUPAC1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
SMILESCC(=NNC(=S)Nc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23N3S/c1-14(15-10-12-16(13-11-15)19(2,3)4)21-22-18(23)20-17-8-6-5-7-9-17/h5-13H,1-4H3,(H2,20,22,23)
InChIKeyUAIJMKBVRRXKIT-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.69
Rot. Bonds3

About 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea

1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea (PubChem CID 4547560) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
PubChem CID4547560
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
SMILESCC(=NNC(=S)Nc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23N3S/c1-14(15-10-12-16(13-11-15)19(2,3)4)21-22-18(23)20-17-8-6-5-7-9-17/h5-13H,1-4H3,(H2,20,22,23)
InChIKeyUAIJMKBVRRXKIT-UHFFFAOYSA-N
XLogP4.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
4-tert-butyl-N-[4-[[1-(4-phenylphenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3370740
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
CID 86577640
1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 22829855
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820
1-[2,2-dimethyl-3-[[(E)-1-phenylethylideneamino]carbamothioylamino]propyl]-3-[(E)-1-phenylethylideneamino]thiourea
CID 13436345
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
1-chloro-3-[(E)-1-phenylethylideneamino]thiourea
CID 119086903
1-[(E)-1-cyanopropan-2-ylideneamino]-3-phenylthiourea
CID 15836297
(2S)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-hydroxy-2-phenylacetamide
CID 6341466

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea (CID 4547560) is 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea is CC(=NNC(=S)Nc1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea?
The InChIKey is UAIJMKBVRRXKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-14(15-10-12-16(13-11-15)19(2,3)4)21-22-18(23)20-17-8-6-5-7-9-17/h5-13H,1-4H3,(H2,20,22,23).
What are the key properties of 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea?
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea has a molecular weight of 325.48 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 4547560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).