1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C18H27N3OS — CID 110508310

IUPAC1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccccc1OCCCCCCC
InChIInChI=1S/C18H27N3OS/c1-3-5-6-7-10-14-22-17-12-9-8-11-16(17)15-20-21-18(23)19-13-4-2/h4,8-9,11-12,15H,2-3,5-7,10,13-14H2,1H3,(H2,19,21,23)/b20-15+
InChIKeyDIEOGMIANUMBQH-HMMYKYKNSA-N
MW333.50 g/mol
LogP4.02
Rot. Bonds11

About 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 110508310) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID110508310
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccccc1OCCCCCCC
InChIInChI=1S/C18H27N3OS/c1-3-5-6-7-10-14-22-17-12-9-8-11-16(17)15-20-21-18(23)19-13-4-2/h4,8-9,11-12,15H,2-3,5-7,10,13-14H2,1H3,(H2,19,21,23)/b20-15+
InChIKeyDIEOGMIANUMBQH-HMMYKYKNSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.02
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': 'isolated_alkene', '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-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5111028
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]tetradecanamide
CID 45054649
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-[(E)-(2-pentoxyphenyl)methylideneamino]methanamine
CID 110338518

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 110508310) is 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccccc1OCCCCCCC.
What is the InChIKey of 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DIEOGMIANUMBQH-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-3-5-6-7-10-14-22-17-12-9-8-11-16(17)15-20-21-18(23)19-13-4-2/h4,8-9,11-12,15H,2-3,5-7,10,13-14H2,1H3,(H2,19,21,23)/b20-15+.
What are the key properties of 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 333.50 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 110508310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).