1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea

C14H21N3OS — CID 110338496

IUPAC1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccccc1/C=N/NC(=S)NC
InChIInChI=1S/C14H21N3OS/c1-3-4-7-10-18-13-9-6-5-8-12(13)11-16-17-14(19)15-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyJIVRKWNELJVUJT-LFIBNONCSA-N
MW279.41 g/mol
LogP2.68
Rot. Bonds7

About 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea

1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea (PubChem CID 110338496) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
PubChem CID110338496
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccccc1/C=N/NC(=S)NC
InChIInChI=1S/C14H21N3OS/c1-3-4-7-10-18-13-9-6-5-8-12(13)11-16-17-14(19)15-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,15,17,19)/b16-11+
InChIKeyJIVRKWNELJVUJT-LFIBNONCSA-N
XLogP2.68
TPSA45.65 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 ≤ 52.68
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

1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
N-[(E)-(2-pentoxyphenyl)methylideneamino]methanamine
CID 110338518
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
N-[(Z)-(2-ethoxyphenyl)methylideneamino]pentanamide
CID 5381098
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508409

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea (CID 110338496) is 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea is CCCCCOc1ccccc1/C=N/NC(=S)NC.
What is the InChIKey of 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea?
The InChIKey is JIVRKWNELJVUJT-LFIBNONCSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-4-7-10-18-13-9-6-5-8-12(13)11-16-17-14(19)15-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,15,17,19)/b16-11+.
What are the key properties of 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea?
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110338496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).