(thian-4-ylideneamino)thiourea

C6H11N3S2 — CID 4536557

IUPAC(thian-4-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCSCC1
InChIInChI=1S/C6H11N3S2/c7-6(10)9-8-5-1-3-11-4-2-5/h1-4H2,(H3,7,9,10)
InChIKeyNYGBCMJLQHZDQP-UHFFFAOYSA-N
MW189.31 g/mol
LogP0.70
Rot. Bonds1

About (thian-4-ylideneamino)thiourea

(thian-4-ylideneamino)thiourea (PubChem CID 4536557) has the molecular formula C6H11N3S2 and a molecular weight of 189.31 g/mol. Its IUPAC name is (thian-4-ylideneamino)thiourea.

Molecular Properties

Compound Name(thian-4-ylideneamino)thiourea
PubChem CID4536557
Molecular FormulaC6H11N3S2
Molecular Weight189.31 g/mol
Exact Mass189.04
IUPAC Name(thian-4-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCSCC1
InChIInChI=1S/C6H11N3S2/c7-6(10)9-8-5-1-3-11-4-2-5/h1-4H2,(H3,7,9,10)
InChIKeyNYGBCMJLQHZDQP-UHFFFAOYSA-N
XLogP0.70
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (thian-4-ylideneamino)thiourea?
The IUPAC name of (thian-4-ylideneamino)thiourea (CID 4536557) is (thian-4-ylideneamino)thiourea.
What is the SMILES notation for (thian-4-ylideneamino)thiourea?
The canonical SMILES for (thian-4-ylideneamino)thiourea is NC(=S)NN=C1CCSCC1.
What is the InChIKey of (thian-4-ylideneamino)thiourea?
The InChIKey is NYGBCMJLQHZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S2/c7-6(10)9-8-5-1-3-11-4-2-5/h1-4H2,(H3,7,9,10).
What are the key properties of (thian-4-ylideneamino)thiourea?
(thian-4-ylideneamino)thiourea has a molecular weight of 189.31 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (thian-4-ylideneamino)thiourea is sourced from PubChem (CID 4536557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).