1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea

C26H37N3O2S — CID 6307484

IUPAC1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCOc1ccc(/C=N\NC(=S)NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H37N3O2S/c1-3-5-7-8-9-19-31-25-16-12-23(13-17-25)21-28-29-26(32)27-20-22-10-14-24(15-11-22)30-18-6-4-2/h10-17,21H,3-9,18-20H2,1-2H3,(H2,27,29,32)/b28-21-
InChIKeyQJPHNYFQAXOCCF-HFTWOUSFSA-N
MW455.67 g/mol
LogP6.21
Rot. Bonds15

About 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea

1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea (PubChem CID 6307484) has the molecular formula C26H37N3O2S and a molecular weight of 455.67 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
PubChem CID6307484
Molecular FormulaC26H37N3O2S
Molecular Weight455.67 g/mol
Exact Mass455.26
IUPAC Name1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCOc1ccc(/C=N\NC(=S)NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C26H37N3O2S/c1-3-5-7-8-9-19-31-25-16-12-23(13-17-25)21-28-29-26(32)27-20-22-10-14-24(15-11-22)30-18-6-4-2/h10-17,21H,3-9,18-20H2,1-2H3,(H2,27,29,32)/b28-21-
InChIKeyQJPHNYFQAXOCCF-HFTWOUSFSA-N
XLogP6.21
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[(4-butoxyphenyl)methyl]-3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6872025
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
CID 3095517
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea (CID 6307484) is 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea is CCCCCCCOc1ccc(/C=N\NC(=S)NCc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea?
The InChIKey is QJPHNYFQAXOCCF-HFTWOUSFSA-N. The full InChI is InChI=1S/C26H37N3O2S/c1-3-5-7-8-9-19-31-25-16-12-23(13-17-25)21-28-29-26(32)27-20-22-10-14-24(15-11-22)30-18-6-4-2/h10-17,21H,3-9,18-20H2,1-2H3,(H2,27,29,32)/b28-21-.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea?
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea has a molecular weight of 455.67 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6307484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).