1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea

C17H27N5O3S2 — CID 162370822

IUPAC1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
SMILESCCCCCNC(=S)NNC(=S)N/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H27N5O3S2/c1-5-6-7-8-18-16(26)21-22-17(27)20-19-11-12-9-13(23-2)15(25-4)14(10-12)24-3/h9-11H,5-8H2,1-4H3,(H2,18,21,26)(H2,20,22,27)/b19-11+
InChIKeyJHLJLUKHXYVOJG-YBFXNURJSA-N
MW413.57 g/mol
LogP2.08
Rot. Bonds9

About 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea

1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea (PubChem CID 162370822) has the molecular formula C17H27N5O3S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
PubChem CID162370822
Molecular FormulaC17H27N5O3S2
Molecular Weight413.57 g/mol
Exact Mass413.16
IUPAC Name1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
SMILESCCCCCNC(=S)NNC(=S)N/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H27N5O3S2/c1-5-6-7-8-18-16(26)21-22-17(27)20-19-11-12-9-13(23-2)15(25-4)14(10-12)24-3/h9-11H,5-8H2,1-4H3,(H2,18,21,26)(H2,20,22,27)/b19-11+
InChIKeyJHLJLUKHXYVOJG-YBFXNURJSA-N
XLogP2.08
TPSA88.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]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-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]decanamide
CID 4207066
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The IUPAC name of 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea (CID 162370822) is 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea.
What is the SMILES notation for 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The canonical SMILES for 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea is CCCCCNC(=S)NNC(=S)N/N=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
The InChIKey is JHLJLUKHXYVOJG-YBFXNURJSA-N. The full InChI is InChI=1S/C17H27N5O3S2/c1-5-6-7-8-18-16(26)21-22-17(27)20-19-11-12-9-13(23-2)15(25-4)14(10-12)24-3/h9-11H,5-8H2,1-4H3,(H2,18,21,26)(H2,20,22,27)/b19-11+.
What are the key properties of 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea?
1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea has a molecular weight of 413.57 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea is sourced from PubChem (CID 162370822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).