1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea

C16H21N5S3 — CID 6892735

IUPAC1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C16H21N5S3/c1-2-17-15(22)20-18-11-13-14(12-7-6-10-23-12)19-16(24-13)21-8-4-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,20,22)/b18-11+
InChIKeyFKGCTGLNBROWLH-WOJGMQOQSA-N
MW379.58 g/mol
LogP3.68
Rot. Bonds5

About 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea (PubChem CID 6892735) has the molecular formula C16H21N5S3 and a molecular weight of 379.58 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
PubChem CID6892735
Molecular FormulaC16H21N5S3
Molecular Weight379.58 g/mol
Exact Mass379.10
IUPAC Name1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C16H21N5S3/c1-2-17-15(22)20-18-11-13-14(12-7-6-10-23-12)19-16(24-13)21-8-4-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,20,22)/b18-11+
InChIKeyFKGCTGLNBROWLH-WOJGMQOQSA-N
XLogP3.68
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea (CID 6892735) is 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1.
What is the InChIKey of 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The InChIKey is FKGCTGLNBROWLH-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H21N5S3/c1-2-17-15(22)20-18-11-13-14(12-7-6-10-23-12)19-16(24-13)21-8-4-3-5-9-21/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,20,22)/b18-11+.
What are the key properties of 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea has a molecular weight of 379.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 6892735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).