1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C24H24N2S2 — CID 100641359

IUPAC1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESS=C(Nc1ccc(CSc2ccccc2)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H24N2S2/c27-24(26-23-12-6-8-19-7-4-5-11-22(19)23)25-20-15-13-18(14-16-20)17-28-21-9-2-1-3-10-21/h1-5,7,9-11,13-16,23H,6,8,12,17H2,(H2,25,26,27)/t23-/m0/s1
InChIKeyLQHMZOJLATXIGS-QHCPKHFHSA-N
MW404.60 g/mol
LogP6.34
Rot. Bonds5

About 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 100641359) has the molecular formula C24H24N2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
PubChem CID100641359
Molecular FormulaC24H24N2S2
Molecular Weight404.60 g/mol
Exact Mass404.14
IUPAC Name1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESS=C(Nc1ccc(CSc2ccccc2)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C24H24N2S2/c27-24(26-23-12-6-8-19-7-4-5-11-22(19)23)25-20-15-13-18(14-16-20)17-28-21-9-2-1-3-10-21/h1-5,7,9-11,13-16,23H,6,8,12,17H2,(H2,25,26,27)/t23-/m0/s1
InChIKeyLQHMZOJLATXIGS-QHCPKHFHSA-N
XLogP6.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.34
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-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-(4-prop-2-enoxyphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100642176
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
4-[(4-methylphenyl)sulfanylmethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 94012649
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The IUPAC name of 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 100641359) is 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The canonical SMILES for 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is S=C(Nc1ccc(CSc2ccccc2)cc1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The InChIKey is LQHMZOJLATXIGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2S2/c27-24(26-23-12-6-8-19-7-4-5-11-22(19)23)25-20-15-13-18(14-16-20)17-28-21-9-2-1-3-10-21/h1-5,7,9-11,13-16,23H,6,8,12,17H2,(H2,25,26,27)/t23-/m0/s1.
What are the key properties of 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 404.60 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(phenylsulfanylmethyl)phenyl]-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 100641359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).