[(4-dodecoxyphenyl)methylideneamino]thiourea

C20H33N3OS — CID 75149769

IUPAC[(4-dodecoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCOc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)17-22-23-20(21)25/h12-15,17H,2-11,16H2,1H3,(H3,21,23,25)
InChIKeyCEJAEYXBVROXHZ-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.15
Rot. Bonds14

About [(4-dodecoxyphenyl)methylideneamino]thiourea

[(4-dodecoxyphenyl)methylideneamino]thiourea (PubChem CID 75149769) has the molecular formula C20H33N3OS and a molecular weight of 363.57 g/mol. Its IUPAC name is [(4-dodecoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-dodecoxyphenyl)methylideneamino]thiourea
PubChem CID75149769
Molecular FormulaC20H33N3OS
Molecular Weight363.57 g/mol
Exact Mass363.23
IUPAC Name[(4-dodecoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCCCCCCOc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)17-22-23-20(21)25/h12-15,17H,2-11,16H2,1H3,(H3,21,23,25)
InChIKeyCEJAEYXBVROXHZ-UHFFFAOYSA-N
XLogP5.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458
N'-[(4-hexoxyphenyl)methylideneamino]oxamide
CID 2590490
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 9074224
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683

Frequently Asked Questions

What is the IUPAC name of [(4-dodecoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-dodecoxyphenyl)methylideneamino]thiourea (CID 75149769) is [(4-dodecoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-dodecoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-dodecoxyphenyl)methylideneamino]thiourea is CCCCCCCCCCCCOc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [(4-dodecoxyphenyl)methylideneamino]thiourea?
The InChIKey is CEJAEYXBVROXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS/c1-2-3-4-5-6-7-8-9-10-11-16-24-19-14-12-18(13-15-19)17-22-23-20(21)25/h12-15,17H,2-11,16H2,1H3,(H3,21,23,25).
What are the key properties of [(4-dodecoxyphenyl)methylideneamino]thiourea?
[(4-dodecoxyphenyl)methylideneamino]thiourea has a molecular weight of 363.57 g/mol, XLogP of 5.15, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-dodecoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 75149769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).