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

C17H23N5S3 — CID 6902843

IUPAC1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C17H23N5S3/c1-12(2)19-16(23)21-18-11-14-15(13-7-6-10-24-13)20-17(25-14)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,19,21,23)/b18-11+
InChIKeyYGRFQTPANYWCIP-WOJGMQOQSA-N
MW393.61 g/mol
LogP4.07
Rot. Bonds5

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

1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 6902843) has the molecular formula C17H23N5S3 and a molecular weight of 393.61 g/mol. Its IUPAC name is 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID6902843
Molecular FormulaC17H23N5S3
Molecular Weight393.61 g/mol
Exact Mass393.11
IUPAC Name1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIInChI=1S/C17H23N5S3/c1-12(2)19-16(23)21-18-11-14-15(13-7-6-10-24-13)20-17(25-14)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,19,21,23)/b18-11+
InChIKeyYGRFQTPANYWCIP-WOJGMQOQSA-N
XLogP4.07
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.61
LogP ≤ 54.07
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-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea (CID 6902843) is 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1.
What is the InChIKey of 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is YGRFQTPANYWCIP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H23N5S3/c1-12(2)19-16(23)21-18-11-14-15(13-7-6-10-24-13)20-17(25-14)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,19,21,23)/b18-11+.
What are the key properties of 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 393.61 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6902843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).