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

C17H18N2S2 — CID 7567425

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@H]2CCSc3ccccc32)c1
InChIInChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyYTLJAXHEKBPJQN-HNNXBMFYSA-N
MW314.48 g/mol
LogP4.52
Rot. Bonds2

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

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea (PubChem CID 7567425) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
PubChem CID7567425
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@H]2CCSc3ccccc32)c1
InChIInChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyYTLJAXHEKBPJQN-HNNXBMFYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.52
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-(3-bromophenyl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 9236159
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728041
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728030
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 112839983
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(3-methylphenoxy)acetamide
CID 18193172
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-(2,6-dibromo-4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43126179
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea (CID 7567425) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N[C@H]2CCSc3ccccc32)c1.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea?
The InChIKey is YTLJAXHEKBPJQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20)/t15-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 314.48 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 7567425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).