(1,3-thiazol-4-ylmethylideneamino)thiourea

C5H6N4S2 — CID 3007074

IUPAC(1,3-thiazol-4-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1cscn1
InChIInChI=1S/C5H6N4S2/c6-5(10)9-8-1-4-2-11-3-7-4/h1-3H,(H3,6,9,10)
InChIKeyBMTOTQRWSOXUBR-UHFFFAOYSA-N
MW186.27 g/mol
LogP0.31
Rot. Bonds2

About (1,3-thiazol-4-ylmethylideneamino)thiourea

(1,3-thiazol-4-ylmethylideneamino)thiourea (PubChem CID 3007074) has the molecular formula C5H6N4S2 and a molecular weight of 186.27 g/mol. Its IUPAC name is (1,3-thiazol-4-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(1,3-thiazol-4-ylmethylideneamino)thiourea
PubChem CID3007074
Molecular FormulaC5H6N4S2
Molecular Weight186.27 g/mol
Exact Mass186.00
IUPAC Name(1,3-thiazol-4-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1cscn1
InChIInChI=1S/C5H6N4S2/c6-5(10)9-8-1-4-2-11-3-7-4/h1-3H,(H3,6,9,10)
InChIKeyBMTOTQRWSOXUBR-UHFFFAOYSA-N
XLogP0.31
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1,3-thiazol-4-ylmethylideneamino)thiourea?
The IUPAC name of (1,3-thiazol-4-ylmethylideneamino)thiourea (CID 3007074) is (1,3-thiazol-4-ylmethylideneamino)thiourea.
What is the SMILES notation for (1,3-thiazol-4-ylmethylideneamino)thiourea?
The canonical SMILES for (1,3-thiazol-4-ylmethylideneamino)thiourea is NC(=S)NN=Cc1cscn1.
What is the InChIKey of (1,3-thiazol-4-ylmethylideneamino)thiourea?
The InChIKey is BMTOTQRWSOXUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4S2/c6-5(10)9-8-1-4-2-11-3-7-4/h1-3H,(H3,6,9,10).
What are the key properties of (1,3-thiazol-4-ylmethylideneamino)thiourea?
(1,3-thiazol-4-ylmethylideneamino)thiourea has a molecular weight of 186.27 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-thiazol-4-ylmethylideneamino)thiourea is sourced from PubChem (CID 3007074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).