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

C19H27N5S3 — CID 6902795

IUPAC3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C19H27N5S3/c1-3-4-10-20-18(25)23(2)21-14-16-17(15-9-8-13-26-15)22-19(27-16)24-11-6-5-7-12-24/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,20,25)/b21-14+
InChIKeyXNIKSQURXMXVDI-KGENOOAVSA-N
MW421.66 g/mol
LogP4.80
Rot. Bonds7

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

3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea (PubChem CID 6902795) has the molecular formula C19H27N5S3 and a molecular weight of 421.66 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
PubChem CID6902795
Molecular FormulaC19H27N5S3
Molecular Weight421.66 g/mol
Exact Mass421.14
IUPAC Name3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C19H27N5S3/c1-3-4-10-20-18(25)23(2)21-14-16-17(15-9-8-13-26-15)22-19(27-16)24-11-6-5-7-12-24/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,20,25)/b21-14+
InChIKeyXNIKSQURXMXVDI-KGENOOAVSA-N
XLogP4.80
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
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 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The IUPAC name of 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea (CID 6902795) is 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea is CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1.
What is the InChIKey of 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
The InChIKey is XNIKSQURXMXVDI-KGENOOAVSA-N. The full InChI is InChI=1S/C19H27N5S3/c1-3-4-10-20-18(25)23(2)21-14-16-17(15-9-8-13-26-15)22-19(27-16)24-11-6-5-7-12-24/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,20,25)/b21-14+.
What are the key properties of 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea?
3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea has a molecular weight of 421.66 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 6902795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).