methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine

C28H42N2S — CID 143830354

About methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine

methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine (PubChem CID 143830354) has the molecular formula C28H42N2S and a molecular weight of 438.73 g/mol. Its IUPAC name is methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine
• PubChem CID: 143830354
• Molecular Formula: C28H42N2S
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.31
• IUPAC Name: methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine
• SMILES: C=N/C=C\NCC(=C)C1CCC2C3CCC4=CC(=C)C=CC4(C)C3C(C)CC12C.CS
• InChI: InChI=1S/C27H38N2.CH4S/c1-18-11-12-26(4)21(15-18)7-8-22-24-10-9-23(20(3)17-29-14-13-28-6)27(24,5)16-19(2)25(22)26;1-2/h11-15,19,22-25,29H,1,3,6-10,16-17H2,2,4-5H3;2H,1H3/b14-13-
• InChIKey: IWDQGGIQYDGQPQ-HPWRNOGASA-N
• XLogP: 7.01
• TPSA: 24.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine?

The IUPAC name of methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine (CID 143830354) is methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine.

What is the SMILES notation for methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine?

The canonical SMILES for methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine is C=N/C=C\NCC(=C)C1CCC2C3CCC4=CC(=C)C=CC4(C)C3C(C)CC12C.CS.

What is the InChIKey of methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine?

The InChIKey is IWDQGGIQYDGQPQ-HPWRNOGASA-N. The full InChI is InChI=1S/C27H38N2.CH4S/c1-18-11-12-26(4)21(15-18)7-8-22-24-10-9-23(20(3)17-29-14-13-28-6)27(24,5)16-19(2)25(22)26;1-2/h11-15,19,22-25,29H,1,3,6-10,16-17H2,2,4-5H3;2H,1H3/b14-13-;.

What are the key properties of methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine?

methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine has a molecular weight of 438.73 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methanethiol;N-[(Z)-2-(methylideneamino)ethenyl]-2-(10,11,13-trimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)prop-2-en-1-amine is sourced from PubChem (CID 143830354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).