1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea

C17H17ClN2S2 — CID 42921691

IUPAC1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea
SMILESS=C(NCc1ccccc1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C17H17ClN2S2/c18-13-6-7-16-14(10-13)15(8-9-22-16)20-17(21)19-11-12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H2,19,20,21)
InChIKeyBBCUEUKGFXZVSX-UHFFFAOYSA-N
MW348.92 g/mol
LogP4.54
Rot. Bonds3

About 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea

1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea (PubChem CID 42921691) has the molecular formula C17H17ClN2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea
PubChem CID42921691
Molecular FormulaC17H17ClN2S2
Molecular Weight348.92 g/mol
Exact Mass348.05
IUPAC Name1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea
SMILESS=C(NCc1ccccc1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C17H17ClN2S2/c18-13-6-7-16-14(10-13)15(8-9-22-16)20-17(21)19-11-12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H2,19,20,21)
InChIKeyBBCUEUKGFXZVSX-UHFFFAOYSA-N
XLogP4.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103958
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The IUPAC name of 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea (CID 42921691) is 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea is S=C(NCc1ccccc1)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The InChIKey is BBCUEUKGFXZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S2/c18-13-6-7-16-14(10-13)15(8-9-22-16)20-17(21)19-11-12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea?
1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea has a molecular weight of 348.92 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea is sourced from PubChem (CID 42921691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).