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

C14H13N3OS — CID 2806980

IUPAC(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCOc2ccc3ccccc3c21
InChIInChI=1S/C14H13N3OS/c15-14(19)17-16-11-7-8-18-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,19)
InChIKeyCSOADSXAZRJUAV-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.16
Rot. Bonds1

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

(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea (PubChem CID 2806980) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea.

Molecular Properties

Compound Name(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
PubChem CID2806980
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCOc2ccc3ccccc3c21
InChIInChI=1S/C14H13N3OS/c15-14(19)17-16-11-7-8-18-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,19)
InChIKeyCSOADSXAZRJUAV-UHFFFAOYSA-N
XLogP2.16
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.16
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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Related Compounds

N-[(E)-2,3-dihydrobenzo[f]chromen-1-ylideneamino]benzamide
CID 56838549
[(Z)-2,3-dihydrochromen-4-ylideneamino]thiourea
CID 25234557
[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea
CID 45490185
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
12,15,18,21,32,35,38,41-octaoxa-25,28-dithiaheptacyclo[40.8.0.02,11.03,8.022,26.027,31.045,50]pentaconta-1(42),2(11),3,5,7,9,22(26),23,27(31),29,43,45,47,49-tetradecaene
CID 134943456
(2,3-dihydrobenzo[f]chromen-1-ylidenemethylidene-λ3-iodanyl) acetate
CID 163978219
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 3733283
10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
1-methyl-3H-benzo[f]chromene-2-carboxamide
CID 163777104

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea?
The IUPAC name of (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea (CID 2806980) is (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea.
What is the SMILES notation for (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea?
The canonical SMILES for (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea is NC(=S)NN=C1CCOc2ccc3ccccc3c21.
What is the InChIKey of (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea?
The InChIKey is CSOADSXAZRJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c15-14(19)17-16-11-7-8-18-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2,(H3,15,17,19).
What are the key properties of (2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea?
(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea has a molecular weight of 271.35 g/mol, XLogP of 2.16, 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]chromen-1-ylideneamino)thiourea is sourced from PubChem (CID 2806980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).