CID 87895954

C23H30AsFNO2S2 — CID 87895954

IUPAC—
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc([As]S(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H30AsFNO2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)26-15-17-9-12-20(21(25)14-17)24-30(5,27)28/h7-12,14,18H,6,13,15H2,1-5H3,(H,26,29)
InChIKeyURXFURCTFAHLOM-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.10
Rot. Bonds8

About CID 87895954

CID 87895954 (PubChem CID 87895954) has the molecular formula C23H30AsFNO2S2 and a molecular weight of 510.55 g/mol.

Molecular Properties

Compound NameCID 87895954
PubChem CID87895954
Molecular FormulaC23H30AsFNO2S2
Molecular Weight510.55 g/mol
Exact Mass510.09
IUPAC Name—
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc([As]S(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H30AsFNO2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)26-15-17-9-12-20(21(25)14-17)24-30(5,27)28/h7-12,14,18H,6,13,15H2,1-5H3,(H,26,29)
InChIKeyURXFURCTFAHLOM-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]butanethioamide
CID 11856129
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11567447
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
CID 59088087
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959
N-[(4-tert-butylphenyl)methyl]-2-[4-[ethyl(methylsulfonyl)amino]-3-fluorophenyl]propanamide
CID 140531118

Frequently Asked Questions

What is the IUPAC name of CID 87895954?
The IUPAC name of CID 87895954 (CID 87895954) is not available.
What is the SMILES notation for CID 87895954?
The canonical SMILES for CID 87895954 is CCC(Cc1ccc(C(C)(C)C)cc1)C(=S)NCc1ccc([As]S(C)(=O)=O)c(F)c1.
What is the InChIKey of CID 87895954?
The InChIKey is URXFURCTFAHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30AsFNO2S2/c1-6-18(13-16-7-10-19(11-8-16)23(2,3)4)22(29)26-15-17-9-12-20(21(25)14-17)24-30(5,27)28/h7-12,14,18H,6,13,15H2,1-5H3,(H,26,29).
What are the key properties of CID 87895954?
CID 87895954 has a molecular weight of 510.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87895954 is sourced from PubChem (CID 87895954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).