(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea

C14H13N3S2 — CID 773541

IUPAC(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCSc2ccc3ccccc3c21
InChIInChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18)
InChIKeyOIQDTDZIZWPLBP-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.87
Rot. Bonds1

About (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea

(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea (PubChem CID 773541) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea.

Molecular Properties

Compound Name(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea
PubChem CID773541
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCSc2ccc3ccccc3c21
InChIInChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18)
InChIKeyOIQDTDZIZWPLBP-UHFFFAOYSA-N
XLogP2.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.87
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 (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea?
The IUPAC name of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea (CID 773541) is (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea.
What is the SMILES notation for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea?
The canonical SMILES for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea is NC(=S)NN=C1CCSc2ccc3ccccc3c21.
What is the InChIKey of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea?
The InChIKey is OIQDTDZIZWPLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c15-14(18)17-16-11-7-8-19-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,18).
What are the key properties of (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea?
(2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea has a molecular weight of 287.41 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydrobenzo[f]thiochromen-1-ylideneamino)thiourea is sourced from PubChem (CID 773541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).