1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea

C8H14N4S2 — CID 20557651

IUPAC1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1cscn1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13)
InChIKeyDULRUYHCQGZTHK-UHFFFAOYSA-N
MW230.36 g/mol
LogP0.33
Rot. Bonds5

About 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea

1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea (PubChem CID 20557651) has the molecular formula C8H14N4S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
PubChem CID20557651
Molecular FormulaC8H14N4S2
Molecular Weight230.36 g/mol
Exact Mass230.07
IUPAC Name1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1cscn1
InChIInChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13)
InChIKeyDULRUYHCQGZTHK-UHFFFAOYSA-N
XLogP0.33
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea (CID 20557651) is 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea is CNC(=S)NCCNCc1cscn1.
What is the InChIKey of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
The InChIKey is DULRUYHCQGZTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S2/c1-9-8(13)11-3-2-10-4-7-5-14-6-12-7/h5-6,10H,2-4H2,1H3,(H2,9,11,13).
What are the key properties of 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea?
1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea has a molecular weight of 230.36 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,3-thiazol-4-ylmethylamino)ethyl]thiourea is sourced from PubChem (CID 20557651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).