[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate

C16H27N3OS — CID 135265947

IUPAC[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate
SMILES[H]/N=C(\S/C=C/C(C)CCCNC=C)C(=O)NCC1(C)CC1
InChIInChI=1S/C16H27N3OS/c1-4-18-10-5-6-13(2)7-11-21-14(17)15(20)19-12-16(3)8-9-16/h4,7,11,13,17-18H,1,5-6,8-10,12H2,2-3H3,(H,19,20)/b11-7+,17-14-
InChIKeyCSUWTJGRFFKLSS-LNUOCBTKSA-N
MW309.48 g/mol
LogP3.28
Rot. Bonds9

About [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate

[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate (PubChem CID 135265947) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate.

Molecular Properties

Compound Name[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate
PubChem CID135265947
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate
SMILES[H]/N=C(\S/C=C/C(C)CCCNC=C)C(=O)NCC1(C)CC1
InChIInChI=1S/C16H27N3OS/c1-4-18-10-5-6-13(2)7-11-21-14(17)15(20)19-12-16(3)8-9-16/h4,7,11,13,17-18H,1,5-6,8-10,12H2,2-3H3,(H,19,20)/b11-7+,17-14-
InChIKeyCSUWTJGRFFKLSS-LNUOCBTKSA-N
XLogP3.28
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylcyclopentyl)methyl]-4-(propan-2-ylamino)butanamide
CID 63831409
2-methyl-N-[(1-methylcyclobutyl)methyl]propanamide
CID 103737357
2,2-difluoro-N-[(1-methylcyclopropyl)methyl]propanamide
CID 131065134
N-[(ethenylamino)methyl]-2-iminobut-3-enamide
CID 167136711
tert-butyl N-[(1-methylcyclopropyl)methyl]carbamate;ethane;methyl 2-methylpropanoate;molecular hydrogen
CID 178159968
2-imino-3-methyl-N-(4-oxobutyl)butanamide
CID 143685518
N-[(1-methylcyclopropyl)methyl]cyclopropanecarboxamide
CID 103722140
N-(5-methylhept-6-enyl)formamide
CID 87378048
N-(3-methoxypropyl)-2-[(1-methylcyclopropyl)methylamino]propanamide
CID 103724771
methyl 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylsulfamoyl]propanoate
CID 65121253
2,3-dimethyl-4-[(1-methylcyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77020299
(E)-N-[(1-methylcyclohexyl)methyl]but-2-enamide
CID 103753261

Frequently Asked Questions

What is the IUPAC name of [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate?
The IUPAC name of [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate (CID 135265947) is [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate.
What is the SMILES notation for [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate?
The canonical SMILES for [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate is [H]/N=C(\S/C=C/C(C)CCCNC=C)C(=O)NCC1(C)CC1.
What is the InChIKey of [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate?
The InChIKey is CSUWTJGRFFKLSS-LNUOCBTKSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-4-18-10-5-6-13(2)7-11-21-14(17)15(20)19-12-16(3)8-9-16/h4,7,11,13,17-18H,1,5-6,8-10,12H2,2-3H3,(H,19,20)/b11-7+,17-14-.
What are the key properties of [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate?
[(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate has a molecular weight of 309.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-(ethenylamino)-3-methylhex-1-enyl] 2-[(1-methylcyclopropyl)methylamino]-2-oxoethanimidothioate is sourced from PubChem (CID 135265947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).