1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea

C17H18N2S2 — CID 26873393

IUPAC1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
SMILESS=C(NCc1ccccc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20)/t15-/m0/s1
InChIKeyXZJBTVHABBDODG-HNNXBMFYSA-N
MW314.48 g/mol
LogP3.89
Rot. Bonds3

About 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea

1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea (PubChem CID 26873393) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
PubChem CID26873393
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
SMILESS=C(NCc1ccccc1)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20)/t15-/m0/s1
InChIKeyXZJBTVHABBDODG-HNNXBMFYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.89
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-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea
CID 42921691
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7577053
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea
CID 59088084
1-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 9236159
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 7567425
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The IUPAC name of 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea (CID 26873393) is 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea is S=C(NCc1ccccc1)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
The InChIKey is XZJBTVHABBDODG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20)/t15-/m0/s1.
What are the key properties of 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea?
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea has a molecular weight of 314.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea is sourced from PubChem (CID 26873393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).