N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine

C21H31NS2 — CID 166943312

IUPACN-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine
SMILESC=C(C#S(C)(C)C1C/C1=C/C)CS[C@H]1C=CCCC1CNC1=CC1
InChIInChI=1S/C21H31NS2/c1-5-17-12-21(17)24(3,4)15-16(2)14-23-20-9-7-6-8-18(20)13-22-19-10-11-19/h5,7,9-10,18,20-22H,2,6,8,11-14H2,1,3-4H3/b17-5-/t18?,20-,21?/m0/s1
InChIKeyQZUACBUZXCJVAZ-CEBHKLNOSA-N
MW361.62 g/mol
LogP5.23
Rot. Bonds6

About N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine

N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine (PubChem CID 166943312) has the molecular formula C21H31NS2 and a molecular weight of 361.62 g/mol. Its IUPAC name is N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine.

Molecular Properties

Compound NameN-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine
PubChem CID166943312
Molecular FormulaC21H31NS2
Molecular Weight361.62 g/mol
Exact Mass361.19
IUPAC NameN-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine
SMILESC=C(C#S(C)(C)C1C/C1=C/C)CS[C@H]1C=CCCC1CNC1=CC1
InChIInChI=1S/C21H31NS2/c1-5-17-12-21(17)24(3,4)15-16(2)14-23-20-9-7-6-8-18(20)13-22-19-10-11-19/h5,7,9-10,18,20-22H,2,6,8,11-14H2,1,3-4H3/b17-5-/t18?,20-,21?/m0/s1
InChIKeyQZUACBUZXCJVAZ-CEBHKLNOSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine?
The IUPAC name of N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine (CID 166943312) is N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine.
What is the SMILES notation for N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine?
The canonical SMILES for N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine is C=C(C#S(C)(C)C1C/C1=C/C)CS[C@H]1C=CCCC1CNC1=CC1.
What is the InChIKey of N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine?
The InChIKey is QZUACBUZXCJVAZ-CEBHKLNOSA-N. The full InChI is InChI=1S/C21H31NS2/c1-5-17-12-21(17)24(3,4)15-16(2)14-23-20-9-7-6-8-18(20)13-22-19-10-11-19/h5,7,9-10,18,20-22H,2,6,8,11-14H2,1,3-4H3/b17-5-/t18?,20-,21?/m0/s1.
What are the key properties of N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine?
N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine has a molecular weight of 361.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-λ6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine is sourced from PubChem (CID 166943312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).