1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide

C18H25NO3S — CID 94092482

IUPAC1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-17(2,3)13-4-6-14(7-5-13)18(9-10-18)16(20)19-15-8-11-23(21,22)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyWSCKTIZDNBGTPF-HNNXBMFYSA-N
MW335.47 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide

1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide (PubChem CID 94092482) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
PubChem CID94092482
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc(C2(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C18H25NO3S/c1-17(2,3)13-4-6-14(7-5-13)18(9-10-18)16(20)19-15-8-11-23(21,22)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyWSCKTIZDNBGTPF-HNNXBMFYSA-N
XLogP2.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
N-(1,1-dioxothian-4-yl)-1-(4-propan-2-yloxyphenyl)cyclopentane-1-carboxamide
CID 119063443
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
1-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]-N-cyclohexylcyclopropane-1-carboxamide
CID 50822425
1-N'-tert-butyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977934
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 98326732
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
2-(5-tert-butyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18860548
2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
CID 167799380
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
2-[(4-tert-butylbenzoyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40783034

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide (CID 94092482) is 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide is CC(C)(C)c1ccc(C2(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
The InChIKey is WSCKTIZDNBGTPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-17(2,3)13-4-6-14(7-5-13)18(9-10-18)16(20)19-15-8-11-23(21,22)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide?
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94092482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).