1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H20N2OS2 — CID 7577053

IUPAC1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H20N2OS2/c19-15(16-10-11-4-3-8-18-11)17-13-7-9-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,13H,3-4,7-10H2,(H2,16,17,19)/t11-,13-/m1/s1
InChIKeyUUXNXNJKJNZSNM-DGCLKSJQSA-N
MW308.47 g/mol
LogP2.87
Rot. Bonds3

About 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 7577053) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID7577053
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C15H20N2OS2/c19-15(16-10-11-4-3-8-18-11)17-13-7-9-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,13H,3-4,7-10H2,(H2,16,17,19)/t11-,13-/m1/s1
InChIKeyUUXNXNJKJNZSNM-DGCLKSJQSA-N
XLogP2.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 84588279
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 54907300
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 7577053) is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@H]1CCCO1)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is UUXNXNJKJNZSNM-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H20N2OS2/c19-15(16-10-11-4-3-8-18-11)17-13-7-9-20-14-6-2-1-5-12(13)14/h1-2,5-6,11,13H,3-4,7-10H2,(H2,16,17,19)/t11-,13-/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 308.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7577053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).