[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea

C14H21N3OS — CID 168534692

IUPAC[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1cc(C=NNC(N)=S)ccc1C
InChIInChI=1S/C14H21N3OS/c1-3-4-5-8-18-13-9-12(7-6-11(13)2)10-16-17-14(15)19/h6-7,9-10H,3-5,8H2,1-2H3,(H3,15,17,19)
InChIKeyIYYKASRYFICIJW-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.73
Rot. Bonds7

About [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea

[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea (PubChem CID 168534692) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
PubChem CID168534692
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1cc(C=NNC(N)=S)ccc1C
InChIInChI=1S/C14H21N3OS/c1-3-4-5-8-18-13-9-12(7-6-11(13)2)10-16-17-14(15)19/h6-7,9-10H,3-5,8H2,1-2H3,(H3,15,17,19)
InChIKeyIYYKASRYFICIJW-UHFFFAOYSA-N
XLogP2.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.73
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

[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(3-chloro-4-pentoxyphenyl)methylideneamino]thiourea
CID 168534419
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[[3-(4-cyanobutoxy)-4-methoxyphenyl]methylideneamino]thiourea
CID 168535646
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015

Frequently Asked Questions

What is the IUPAC name of [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea (CID 168534692) is [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea is CCCCCOc1cc(C=NNC(N)=S)ccc1C.
What is the InChIKey of [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea?
The InChIKey is IYYKASRYFICIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-4-5-8-18-13-9-12(7-6-11(13)2)10-16-17-14(15)19/h6-7,9-10H,3-5,8H2,1-2H3,(H3,15,17,19).
What are the key properties of [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea?
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).